(3R)-1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-3-carboxamide

C25H28ClN7O3 — CID 45482623

IUPAC(3R)-1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-3-carboxamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC[C@@H](C(N)=O)C3)cc2OC)ncc1Cl
InChIInChI=1S/C25H28ClN7O3/c1-28-24(35)17-7-3-4-8-19(17)30-23-18(26)13-29-25(32-23)31-20-10-9-16(12-21(20)36-2)33-11-5-6-15(14-33)22(27)34/h3-4,7-10,12-13,15H,5-6,11,14H2,1-2H3,(H2,27,34)(H,28,35)(H2,29,30,31,32)/t15-/m1/s1
InChIKeyZGUHXMNVUDIALY-OAHLLOKOSA-N
MW510.00 g/mol
LogP3.69
Rot. Bonds8

About (3R)-1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-3-carboxamide

(3R)-1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-3-carboxamide (PubChem CID 45482623) has the molecular formula C25H28ClN7O3 and a molecular weight of 510.00 g/mol. Its IUPAC name is (3R)-1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-3-carboxamide
PubChem CID45482623
Molecular FormulaC25H28ClN7O3
Molecular Weight510.00 g/mol
Exact Mass509.19
IUPAC Name(3R)-1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-3-carboxamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC[C@@H](C(N)=O)C3)cc2OC)ncc1Cl
InChIInChI=1S/C25H28ClN7O3/c1-28-24(35)17-7-3-4-8-19(17)30-23-18(26)13-29-25(32-23)31-20-10-9-16(12-21(20)36-2)33-11-5-6-15(14-33)22(27)34/h3-4,7-10,12-13,15H,5-6,11,14H2,1-2H3,(H2,27,34)(H,28,35)(H2,29,30,31,32)/t15-/m1/s1
InChIKeyZGUHXMNVUDIALY-OAHLLOKOSA-N
XLogP3.69
TPSA134.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.00
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-3-carboxamide (CID 45482623) is (3R)-1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-3-carboxamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC[C@@H](C(N)=O)C3)cc2OC)ncc1Cl.
What is the InChIKey of (3R)-1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-3-carboxamide?
The InChIKey is ZGUHXMNVUDIALY-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H28ClN7O3/c1-28-24(35)17-7-3-4-8-19(17)30-23-18(26)13-29-25(32-23)31-20-10-9-16(12-21(20)36-2)33-11-5-6-15(14-33)22(27)34/h3-4,7-10,12-13,15H,5-6,11,14H2,1-2H3,(H2,27,34)(H,28,35)(H2,29,30,31,32)/t15-/m1/s1.
What are the key properties of (3R)-1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-3-carboxamide?
(3R)-1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-3-carboxamide has a molecular weight of 510.00 g/mol, XLogP of 3.69, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-3-carboxamide is sourced from PubChem (CID 45482623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).