1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C55H69ClN10O10 — CID 145047620

IUPAC1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccnc(OC)c3)cc(N(CCOC)CCOC)n2)c1.CNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3ccc4c(c3)OCCO4)n2)c1
InChIInChI=1S/C29H35N5O5.C26H34ClN5O5/c1-30-18-22(35)19-39-23-6-2-5-21(15-23)29-32-24(20-8-9-25-26(16-20)38-14-13-37-25)17-27(33-29)31-10-4-12-34-11-3-7-28(34)36;1-28-16-21(33)17-37-22-12-19(11-20(27)14-22)26-30-23(18-5-6-29-25(13-18)36-4)15-24(31-26)32(7-9-34-2)8-10-35-3/h2,5-6,8-9,15-17,22,30,35H,3-4,7,10-14,18-19H2,1H3,(H,31,32,33);5-6,11-15,21,28,33H,7-10,16-17H2,1-4H3
InChIKeyVCQHSIBKLOHYKG-UHFFFAOYSA-N
MW1065.67 g/mol
LogP5.89
Rot. Bonds27

About 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 145047620) has the molecular formula C55H69ClN10O10 and a molecular weight of 1065.67 g/mol. Its IUPAC name is 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
PubChem CID145047620
Molecular FormulaC55H69ClN10O10
Molecular Weight1065.67 g/mol
Exact Mass1064.49
IUPAC Name1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccnc(OC)c3)cc(N(CCOC)CCOC)n2)c1.CNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3ccc4c(c3)OCCO4)n2)c1
InChIInChI=1S/C29H35N5O5.C26H34ClN5O5/c1-30-18-22(35)19-39-23-6-2-5-21(15-23)29-32-24(20-8-9-25-26(16-20)38-14-13-37-25)17-27(33-29)31-10-4-12-34-11-3-7-28(34)36;1-28-16-21(33)17-37-22-12-19(11-20(27)14-22)26-30-23(18-5-6-29-25(13-18)36-4)15-24(31-26)32(7-9-34-2)8-10-35-3/h2,5-6,8-9,15-17,22,30,35H,3-4,7,10-14,18-19H2,1H3,(H,31,32,33);5-6,11-15,21,28,33H,7-10,16-17H2,1-4H3
InChIKeyVCQHSIBKLOHYKG-UHFFFAOYSA-N
XLogP5.89
TPSA229.16 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.67
LogP ≤ 55.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10633389, Example 65-1
CID 85472809
US10633389, Example 66-1
CID 85472931
US10633389, Example 74-1
CID 85473057
US10633389, Example 75-1
CID 85473058
US10633389, Example 632-1a
CID 118881330
1-[3-[[2-[3-[[4-[6-[Bis(2-methoxyethyl)amino]-2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino]propyl]-3-[2-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxy]pyrrolidin-2-one
CID 123198911
1-[3-[4-[Butyl(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(1,5-dimethoxypentan-3-yl)-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one;1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 159539067
1-[3-[4-[Bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 160808940
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
CID 22487602
N-[1-(3-chloro-4-methoxyphenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 22488171
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 22488681
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 70031575

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 145047620) is 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is CNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccnc(OC)c3)cc(N(CCOC)CCOC)n2)c1.CNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3ccc4c(c3)OCCO4)n2)c1.
What is the InChIKey of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is VCQHSIBKLOHYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O5.C26H34ClN5O5/c1-30-18-22(35)19-39-23-6-2-5-21(15-23)29-32-24(20-8-9-25-26(16-20)38-14-13-37-25)17-27(33-29)31-10-4-12-34-11-3-7-28(34)36;1-28-16-21(33)17-37-22-12-19(11-20(27)14-22)26-30-23(18-5-6-29-25(13-18)36-4)15-24(31-26)32(7-9-34-2)8-10-35-3/h2,5-6,8-9,15-17,22,30,35H,3-4,7,10-14,18-19H2,1H3,(H,31,32,33);5-6,11-15,21,28,33H,7-10,16-17H2,1-4H3.
What are the key properties of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 1065.67 g/mol, XLogP of 5.89, 27 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 145047620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).