7-N-(azetidin-3-yl)-4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-4,7-diamine

C27H35F3N8 — CID 164918350

IUPAC7-N-(azetidin-3-yl)-4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-4,7-diamine
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCN(C(C)C)CC3)c(NC3CNC3)nc2n1
InChIInChI=1S/C27H35F3N8/c1-15(2)37-8-10-38(11-9-37)22-12-21-25(32-16(3)19-6-5-7-20(23(19)28)24(29)30)33-17(4)34-26(21)36-27(22)35-18-13-31-14-18/h5-7,12,15-16,18,24,31H,8-11,13-14H2,1-4H3,(H2,32,33,34,35,36)/t16-/m1/s1
InChIKeyMRUPLAQYWGSGOK-MRXNPFEDSA-N
MW528.63 g/mol
LogP4.50
Rot. Bonds8

About 7-N-(azetidin-3-yl)-4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-4,7-diamine

7-N-(azetidin-3-yl)-4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-4,7-diamine (PubChem CID 164918350) has the molecular formula C27H35F3N8 and a molecular weight of 528.63 g/mol. Its IUPAC name is 7-N-(azetidin-3-yl)-4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-4,7-diamine.

Molecular Properties

Compound Name7-N-(azetidin-3-yl)-4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-4,7-diamine
PubChem CID164918350
Molecular FormulaC27H35F3N8
Molecular Weight528.63 g/mol
Exact Mass528.29
IUPAC Name7-N-(azetidin-3-yl)-4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-4,7-diamine
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCN(C(C)C)CC3)c(NC3CNC3)nc2n1
InChIInChI=1S/C27H35F3N8/c1-15(2)37-8-10-38(11-9-37)22-12-21-25(32-16(3)19-6-5-7-20(23(19)28)24(29)30)33-17(4)34-26(21)36-27(22)35-18-13-31-14-18/h5-7,12,15-16,18,24,31H,8-11,13-14H2,1-4H3,(H2,32,33,34,35,36)/t16-/m1/s1
InChIKeyMRUPLAQYWGSGOK-MRXNPFEDSA-N
XLogP4.50
TPSA81.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-N-(azetidin-3-yl)-4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-4,7-diamine?
The IUPAC name of 7-N-(azetidin-3-yl)-4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-4,7-diamine (CID 164918350) is 7-N-(azetidin-3-yl)-4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-4,7-diamine.
What is the SMILES notation for 7-N-(azetidin-3-yl)-4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-4,7-diamine?
The canonical SMILES for 7-N-(azetidin-3-yl)-4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-4,7-diamine is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCN(C(C)C)CC3)c(NC3CNC3)nc2n1.
What is the InChIKey of 7-N-(azetidin-3-yl)-4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-4,7-diamine?
The InChIKey is MRUPLAQYWGSGOK-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H35F3N8/c1-15(2)37-8-10-38(11-9-37)22-12-21-25(32-16(3)19-6-5-7-20(23(19)28)24(29)30)33-17(4)34-26(21)36-27(22)35-18-13-31-14-18/h5-7,12,15-16,18,24,31H,8-11,13-14H2,1-4H3,(H2,32,33,34,35,36)/t16-/m1/s1.
What are the key properties of 7-N-(azetidin-3-yl)-4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-4,7-diamine?
7-N-(azetidin-3-yl)-4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-4,7-diamine has a molecular weight of 528.63 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(azetidin-3-yl)-4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-4,7-diamine is sourced from PubChem (CID 164918350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).