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

C30H38N6O5 — CID 54597025

IUPAC(3S)-N-[(3-morpholin-4-ylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc(N5CCOCC5)c4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C30H38N6O5/c1-38-25-17-23(18-26(39-2)28(25)40-3)33-30-31-10-9-27(34-30)36-11-5-7-22(20-36)29(37)32-19-21-6-4-8-24(16-21)35-12-14-41-15-13-35/h4,6,8-10,16-18,22H,5,7,11-15,19-20H2,1-3H3,(H,32,37)(H,31,33,34)/t22-/m0/s1
InChIKeyUDJALEUTCWTIEP-QFIPXVFZSA-N
MW562.67 g/mol
LogP3.62
Rot. Bonds10

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

(3S)-N-[(3-morpholin-4-ylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 54597025) has the molecular formula C30H38N6O5 and a molecular weight of 562.67 g/mol. Its IUPAC name is (3S)-N-[(3-morpholin-4-ylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3-morpholin-4-ylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID54597025
Molecular FormulaC30H38N6O5
Molecular Weight562.67 g/mol
Exact Mass562.29
IUPAC Name(3S)-N-[(3-morpholin-4-ylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc(N5CCOCC5)c4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C30H38N6O5/c1-38-25-17-23(18-26(39-2)28(25)40-3)33-30-31-10-9-27(34-30)36-11-5-7-22(20-36)29(37)32-19-21-6-4-8-24(16-21)35-12-14-41-15-13-35/h4,6,8-10,16-18,22H,5,7,11-15,19-20H2,1-3H3,(H,32,37)(H,31,33,34)/t22-/m0/s1
InChIKeyUDJALEUTCWTIEP-QFIPXVFZSA-N
XLogP3.62
TPSA110.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.67
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-morpholin-4-ylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3-morpholin-4-ylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide (CID 54597025) is (3S)-N-[(3-morpholin-4-ylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3-morpholin-4-ylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3-morpholin-4-ylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide is COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc(N5CCOCC5)c4)C3)n2)cc(OC)c1OC.
What is the InChIKey of (3S)-N-[(3-morpholin-4-ylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is UDJALEUTCWTIEP-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H38N6O5/c1-38-25-17-23(18-26(39-2)28(25)40-3)33-30-31-10-9-27(34-30)36-11-5-7-22(20-36)29(37)32-19-21-6-4-8-24(16-21)35-12-14-41-15-13-35/h4,6,8-10,16-18,22H,5,7,11-15,19-20H2,1-3H3,(H,32,37)(H,31,33,34)/t22-/m0/s1.
What are the key properties of (3S)-N-[(3-morpholin-4-ylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
(3S)-N-[(3-morpholin-4-ylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 562.67 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3-morpholin-4-ylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 54597025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).