(3S)-N-[(3-phenoxyphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide

C32H35N5O5 — CID 57325702

IUPAC(3S)-N-[(3-phenoxyphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc(Oc5ccccc5)c4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C32H35N5O5/c1-39-27-18-24(19-28(40-2)30(27)41-3)35-32-33-15-14-29(36-32)37-16-8-10-23(21-37)31(38)34-20-22-9-7-13-26(17-22)42-25-11-5-4-6-12-25/h4-7,9,11-15,17-19,23H,8,10,16,20-21H2,1-3H3,(H,34,38)(H,33,35,36)/t23-/m0/s1
InChIKeyMTMPSUGSCASWJV-QHCPKHFHSA-N
MW569.66 g/mol
LogP5.57
Rot. Bonds11

About (3S)-N-[(3-phenoxyphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide

(3S)-N-[(3-phenoxyphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 57325702) has the molecular formula C32H35N5O5 and a molecular weight of 569.66 g/mol. Its IUPAC name is (3S)-N-[(3-phenoxyphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3-phenoxyphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID57325702
Molecular FormulaC32H35N5O5
Molecular Weight569.66 g/mol
Exact Mass569.26
IUPAC Name(3S)-N-[(3-phenoxyphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc(Oc5ccccc5)c4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C32H35N5O5/c1-39-27-18-24(19-28(40-2)30(27)41-3)35-32-33-15-14-29(36-32)37-16-8-10-23(21-37)31(38)34-20-22-9-7-13-26(17-22)42-25-11-5-4-6-12-25/h4-7,9,11-15,17-19,23H,8,10,16,20-21H2,1-3H3,(H,34,38)(H,33,35,36)/t23-/m0/s1
InChIKeyMTMPSUGSCASWJV-QHCPKHFHSA-N
XLogP5.57
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-phenoxyphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3-phenoxyphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide (CID 57325702) is (3S)-N-[(3-phenoxyphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3-phenoxyphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3-phenoxyphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide is COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc(Oc5ccccc5)c4)C3)n2)cc(OC)c1OC.
What is the InChIKey of (3S)-N-[(3-phenoxyphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is MTMPSUGSCASWJV-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H35N5O5/c1-39-27-18-24(19-28(40-2)30(27)41-3)35-32-33-15-14-29(36-32)37-16-8-10-23(21-37)31(38)34-20-22-9-7-13-26(17-22)42-25-11-5-4-6-12-25/h4-7,9,11-15,17-19,23H,8,10,16,20-21H2,1-3H3,(H,34,38)(H,33,35,36)/t23-/m0/s1.
What are the key properties of (3S)-N-[(3-phenoxyphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
(3S)-N-[(3-phenoxyphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 569.66 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3-phenoxyphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 57325702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).