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

C25H29N5O4 — CID 57326708

IUPAC(3S)-N-phenyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1cc(Nc2nccc(N3CCC[C@H](C(=O)Nc4ccccc4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C25H29N5O4/c1-32-20-14-19(15-21(33-2)23(20)34-3)28-25-26-12-11-22(29-25)30-13-7-8-17(16-30)24(31)27-18-9-5-4-6-10-18/h4-6,9-12,14-15,17H,7-8,13,16H2,1-3H3,(H,27,31)(H,26,28,29)/t17-/m0/s1
InChIKeyLCVXWQHPHBBICE-KRWDZBQOSA-N
MW463.54 g/mol
LogP4.10
Rot. Bonds8

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

(3S)-N-phenyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 57326708) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is (3S)-N-phenyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-phenyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID57326708
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name(3S)-N-phenyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCOc1cc(Nc2nccc(N3CCC[C@H](C(=O)Nc4ccccc4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C25H29N5O4/c1-32-20-14-19(15-21(33-2)23(20)34-3)28-25-26-12-11-22(29-25)30-13-7-8-17(16-30)24(31)27-18-9-5-4-6-10-18/h4-6,9-12,14-15,17H,7-8,13,16H2,1-3H3,(H,27,31)(H,26,28,29)/t17-/m0/s1
InChIKeyLCVXWQHPHBBICE-KRWDZBQOSA-N
XLogP4.10
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Tamatinib
CID 11213558
2,4-Diamino-5-Methyl-6-[(3,4,5-Trimethoxy-N-Methylanilino)Methyl]Pyrido[2,3-D]Pyrimidine
CID 447815
7-Pyridin-2-YL-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo(2,3-D)pyrimidin-2-amine
CID 11957393
N-(4-phenoxy-phenyl)-3-{3-[4-(3,4,5-trimethoxy-phenylamino)-[1,3,5]triazin-2-yl]-pyridin-2-ylamino}benzamide
CID 10233129
N*1*-{5-[2-(3,4,5-Trimethoxy-phenylamino)-pyrimidin-4-yl]-pyridin-2-yl}-ethane-1,2-diamine
CID 15550318
4-(2-Anilinopyridin-3-Yl)-N-(3,4,5-Trimethoxyphenyl)-1,3,5-Triazin-2-Amine
CID 16040288
(3s)-N-[3-(Trifluoromethoxy)benzyl]-1-{2-[(3,4,5-Trimethoxyphenyl)amino]pyrimidin-4-Yl}piperidine-3-Carboxamide
CID 53495177
(3s)-N-(4-Methylbenzyl)-1-{2-[(3,4,5-Trimethoxyphenyl)amino]pyrimidin-4-Yl}piperidine-3-Carboxamide
CID 56596558
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 27
CID 5330213
5-Methyl-6-[(3,4,5-trimethoxyanilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 456204
Acetamide, N-[3-[6-[(3,4,5-trimethoxyphenyl)amino]pyrazinyl]phenyl]-
CID 11682654
N2-(pyridin-4-yl)-N6-(3,4,5-trimethoxyphenyl)pyrazine-2,6-diamine
CID 24879390

Frequently Asked Questions

What is the IUPAC name of (3S)-N-phenyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-phenyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide (CID 57326708) is (3S)-N-phenyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-phenyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-phenyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide is COc1cc(Nc2nccc(N3CCC[C@H](C(=O)Nc4ccccc4)C3)n2)cc(OC)c1OC.
What is the InChIKey of (3S)-N-phenyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is LCVXWQHPHBBICE-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-32-20-14-19(15-21(33-2)23(20)34-3)28-25-26-12-11-22(29-25)30-13-7-8-17(16-30)24(31)27-18-9-5-4-6-10-18/h4-6,9-12,14-15,17H,7-8,13,16H2,1-3H3,(H,27,31)(H,26,28,29)/t17-/m0/s1.
What are the key properties of (3S)-N-phenyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide?
(3S)-N-phenyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 463.54 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-phenyl-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 57326708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).