1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol

C31H32N6O2 — CID 127024625

IUPAC1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCC(O)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C31H32N6O2/c1-19-18-39-29-8-7-24(14-27(19)29)28-15-30(36-21(3)35-28)34-20(2)22-5-4-6-23(13-22)25-16-32-31(33-17-25)37-11-9-26(38)10-12-37/h4-8,13-18,20,26,38H,9-12H2,1-3H3,(H,34,35,36)/t20-/m0/s1
InChIKeyWDZZBZNSVQJNEJ-FQEVSTJZSA-N
MW520.64 g/mol
LogP6.10
Rot. Bonds6

About 1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol

1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 127024625) has the molecular formula C31H32N6O2 and a molecular weight of 520.64 g/mol. Its IUPAC name is 1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol
PubChem CID127024625
Molecular FormulaC31H32N6O2
Molecular Weight520.64 g/mol
Exact Mass520.26
IUPAC Name1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCC(O)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C31H32N6O2/c1-19-18-39-29-8-7-24(14-27(19)29)28-15-30(36-21(3)35-28)34-20(2)22-5-4-6-23(13-22)25-16-32-31(33-17-25)37-11-9-26(38)10-12-37/h4-8,13-18,20,26,38H,9-12H2,1-3H3,(H,34,35,36)/t20-/m0/s1
InChIKeyWDZZBZNSVQJNEJ-FQEVSTJZSA-N
XLogP6.10
TPSA100.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.64
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of 1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol (CID 127024625) is 1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol.
What is the SMILES notation for 1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for 1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol is Cc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCC(O)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of 1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is WDZZBZNSVQJNEJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H32N6O2/c1-19-18-39-29-8-7-24(14-27(19)29)28-15-30(36-21(3)35-28)34-20(2)22-5-4-6-23(13-22)25-16-32-31(33-17-25)37-11-9-26(38)10-12-37/h4-8,13-18,20,26,38H,9-12H2,1-3H3,(H,34,35,36)/t20-/m0/s1.
What are the key properties of 1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol?
1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 520.64 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 127024625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).