1-[3-[4-[(3S)-4-(2,2-difluoropropyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide;methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C80H105F2N19O12 — CID 159709195

IUPAC1-[3-[4-[(3S)-4-(2,2-difluoropropyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide;methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCNC(=O)N1CCN(c2nc(-c3cccc(OCC(O)CNC)c3)nc(-c3c(C)noc3C)c2C)CC1.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(CC(C)(F)F)[C@@H](C)C3)n2)c1.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3C[C@@H]4C[C@H]3CN4C(=O)OC)n2)c1
InChIInChI=1S/C27H36F2N6O3.C27H37N7O4.C26H32N6O5/c1-17-14-34(9-10-35(17)16-27(4,28)29)24-12-23(25-18(2)33-38-19(25)3)31-26(32-24)20-7-6-8-22(11-20)37-15-21(36)13-30-5;1-6-29-27(36)34-12-10-33(11-13-34)26-17(2)24(23-18(3)32-38-19(23)4)30-25(31-26)20-8-7-9-22(14-20)37-16-21(35)15-28-5;1-15-24(16(2)37-30-15)22-10-23(31-12-19-9-18(31)13-32(19)26(34)35-4)29-25(28-22)17-6-5-7-21(8-17)36-14-20(33)11-27-3/h6-8,11-12,17,21,30,36H,9-10,13-16H2,1-5H3;7-9,14,21,28,35H,6,10-13,15-16H2,1-5H3,(H,29,36);5-8,10,18-20,27,33H,9,11-14H2,1-4H3/t17-,21?;;18-,19-,20?/m0.0/s1
InChIKeyMYPNXEZMPUTNRQ-LKWPLJDVSA-N
MW1562.84 g/mol
LogP8.48
Rot. Bonds27

About 1-[3-[4-[(3S)-4-(2,2-difluoropropyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide;methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

1-[3-[4-[(3S)-4-(2,2-difluoropropyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide;methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 159709195) has the molecular formula C80H105F2N19O12 and a molecular weight of 1562.84 g/mol. Its IUPAC name is 1-[3-[4-[(3S)-4-(2,2-difluoropropyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide;methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name1-[3-[4-[(3S)-4-(2,2-difluoropropyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide;methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID159709195
Molecular FormulaC80H105F2N19O12
Molecular Weight1562.84 g/mol
Exact Mass1561.82
IUPAC Name1-[3-[4-[(3S)-4-(2,2-difluoropropyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide;methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCNC(=O)N1CCN(c2nc(-c3cccc(OCC(O)CNC)c3)nc(-c3c(C)noc3C)c2C)CC1.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(CC(C)(F)F)[C@@H](C)C3)n2)c1.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3C[C@@H]4C[C@H]3CN4C(=O)OC)n2)c1
InChIInChI=1S/C27H36F2N6O3.C27H37N7O4.C26H32N6O5/c1-17-14-34(9-10-35(17)16-27(4,28)29)24-12-23(25-18(2)33-38-19(25)3)31-26(32-24)20-7-6-8-22(11-20)37-15-21(36)13-30-5;1-6-29-27(36)34-12-10-33(11-13-34)26-17(2)24(23-18(3)32-38-19(23)4)30-25(31-26)20-8-7-9-22(14-20)37-16-21(35)15-28-5;1-15-24(16(2)37-30-15)22-10-23(31-12-19-9-18(31)13-32(19)26(34)35-4)29-25(28-22)17-6-5-7-21(8-17)36-14-20(33)11-27-3/h6-8,11-12,17,21,30,36H,9-10,13-16H2,1-5H3;7-9,14,21,28,35H,6,10-13,15-16H2,1-5H3,(H,29,36);5-8,10,18-20,27,33H,9,11-14H2,1-4H3/t17-,21?;;18-,19-,20?/m0.0/s1
InChIKeyMYPNXEZMPUTNRQ-LKWPLJDVSA-N
XLogP8.48
TPSA354.74 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds27
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001562.84
LogP ≤ 58.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Analyze 1-[3-[4-[(3S)-4-(2,2-difluoropropyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide;methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

US10633389, Example 204-3
CID 90426587
US10633389, Example 68-1a
CID 118881063
US10633389, Example 79-1a
CID 118881070
US10633389, Example 97-1a
CID 118881086
US10633389, Example 103-1a
CID 118881089
US10633389, Example 104-1a
CID 118881090
US10633389, Example 107-1a
CID 118881094
US10633389, Example 121-1a
CID 118881103
US10633389, Example 131-1a
CID 118881111
US10633389, Example 132-1a
CID 118881112
US10633389, Example 144-1a
CID 118881117
US10633389, Example 145-1a
CID 118881118

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(3S)-4-(2,2-difluoropropyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide;methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 1-[3-[4-[(3S)-4-(2,2-difluoropropyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide;methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 159709195) is 1-[3-[4-[(3S)-4-(2,2-difluoropropyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide;methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 1-[3-[4-[(3S)-4-(2,2-difluoropropyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide;methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 1-[3-[4-[(3S)-4-(2,2-difluoropropyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide;methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CCNC(=O)N1CCN(c2nc(-c3cccc(OCC(O)CNC)c3)nc(-c3c(C)noc3C)c2C)CC1.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(CC(C)(F)F)[C@@H](C)C3)n2)c1.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3C[C@@H]4C[C@H]3CN4C(=O)OC)n2)c1.
What is the InChIKey of 1-[3-[4-[(3S)-4-(2,2-difluoropropyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide;methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is MYPNXEZMPUTNRQ-LKWPLJDVSA-N. The full InChI is InChI=1S/C27H36F2N6O3.C27H37N7O4.C26H32N6O5/c1-17-14-34(9-10-35(17)16-27(4,28)29)24-12-23(25-18(2)33-38-19(25)3)31-26(32-24)20-7-6-8-22(11-20)37-15-21(36)13-30-5;1-6-29-27(36)34-12-10-33(11-13-34)26-17(2)24(23-18(3)32-38-19(23)4)30-25(31-26)20-8-7-9-22(14-20)37-16-21(35)15-28-5;1-15-24(16(2)37-30-15)22-10-23(31-12-19-9-18(31)13-32(19)26(34)35-4)29-25(28-22)17-6-5-7-21(8-17)36-14-20(33)11-27-3/h6-8,11-12,17,21,30,36H,9-10,13-16H2,1-5H3;7-9,14,21,28,35H,6,10-13,15-16H2,1-5H3,(H,29,36);5-8,10,18-20,27,33H,9,11-14H2,1-4H3/t17-,21?;;18-,19-,20?/m0.0/s1.
What are the key properties of 1-[3-[4-[(3S)-4-(2,2-difluoropropyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide;methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
1-[3-[4-[(3S)-4-(2,2-difluoropropyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide;methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 1562.84 g/mol, XLogP of 8.48, 27 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(3S)-4-(2,2-difluoropropyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide;methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 159709195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).