1-[4-[[5-chloro-4-[2-(methylaminomethyl)anilino]pyrimidin-2-yl]amino]-3-methylphenyl]piperidine-4-carboxamide

C25H30ClN7O — CID 58235913

IUPAC1-[4-[[5-chloro-4-[2-(methylaminomethyl)anilino]pyrimidin-2-yl]amino]-3-methylphenyl]piperidine-4-carboxamide
SMILESCNCc1ccccc1Nc1nc(Nc2ccc(N3CCC(C(N)=O)CC3)cc2C)ncc1Cl
InChIInChI=1S/C25H30ClN7O/c1-16-13-19(33-11-9-17(10-12-33)23(27)34)7-8-21(16)31-25-29-15-20(26)24(32-25)30-22-6-4-3-5-18(22)14-28-2/h3-8,13,15,17,28H,9-12,14H2,1-2H3,(H2,27,34)(H2,29,30,31,32)
InChIKeyPLUSWYOUVDJAJW-UHFFFAOYSA-N
MW480.02 g/mol
LogP4.35
Rot. Bonds8

About 1-[4-[[5-chloro-4-[2-(methylaminomethyl)anilino]pyrimidin-2-yl]amino]-3-methylphenyl]piperidine-4-carboxamide

1-[4-[[5-chloro-4-[2-(methylaminomethyl)anilino]pyrimidin-2-yl]amino]-3-methylphenyl]piperidine-4-carboxamide (PubChem CID 58235913) has the molecular formula C25H30ClN7O and a molecular weight of 480.02 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-[2-(methylaminomethyl)anilino]pyrimidin-2-yl]amino]-3-methylphenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[5-chloro-4-[2-(methylaminomethyl)anilino]pyrimidin-2-yl]amino]-3-methylphenyl]piperidine-4-carboxamide
PubChem CID58235913
Molecular FormulaC25H30ClN7O
Molecular Weight480.02 g/mol
Exact Mass479.22
IUPAC Name1-[4-[[5-chloro-4-[2-(methylaminomethyl)anilino]pyrimidin-2-yl]amino]-3-methylphenyl]piperidine-4-carboxamide
SMILESCNCc1ccccc1Nc1nc(Nc2ccc(N3CCC(C(N)=O)CC3)cc2C)ncc1Cl
InChIInChI=1S/C25H30ClN7O/c1-16-13-19(33-11-9-17(10-12-33)23(27)34)7-8-21(16)31-25-29-15-20(26)24(32-25)30-22-6-4-3-5-18(22)14-28-2/h3-8,13,15,17,28H,9-12,14H2,1-2H3,(H2,27,34)(H2,29,30,31,32)
InChIKeyPLUSWYOUVDJAJW-UHFFFAOYSA-N
XLogP4.35
TPSA108.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.02
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[5-chloro-4-[2-[ethylamino(methoxy)methyl]anilino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carboxamide
CID 143003273
5-chloro-2-N-[2-ethoxy-4-[(3R)-3-(ethylamino)pyrrolidin-1-yl]phenyl]-4-N-[2-(methylaminomethyl)phenyl]pyrimidine-2,4-diamine
CID 58235721
1-[4-[[5-chloro-4-[2-(cyclopropylmethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-4-carboxamide
CID 59737625
5-chloro-2-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170310257
5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170309893
2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide
CID 11534648
1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-3-carboxamide
CID 59737689
5-chloro-2-[2-methoxy-4-(4-piperidin-4-ylpiperazin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170310176
2-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide
CID 87055760
3-[1-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]propan-1-ol
CID 146926267
tert-butyl N-[[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methylsulfonyl]carbamate
CID 160901866
(2S)-1-[4-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-3-cyanophenyl]pyrrolidine-2-carboxamide
CID 152844608

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-4-[2-(methylaminomethyl)anilino]pyrimidin-2-yl]amino]-3-methylphenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[5-chloro-4-[2-(methylaminomethyl)anilino]pyrimidin-2-yl]amino]-3-methylphenyl]piperidine-4-carboxamide (CID 58235913) is 1-[4-[[5-chloro-4-[2-(methylaminomethyl)anilino]pyrimidin-2-yl]amino]-3-methylphenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[5-chloro-4-[2-(methylaminomethyl)anilino]pyrimidin-2-yl]amino]-3-methylphenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[5-chloro-4-[2-(methylaminomethyl)anilino]pyrimidin-2-yl]amino]-3-methylphenyl]piperidine-4-carboxamide is CNCc1ccccc1Nc1nc(Nc2ccc(N3CCC(C(N)=O)CC3)cc2C)ncc1Cl.
What is the InChIKey of 1-[4-[[5-chloro-4-[2-(methylaminomethyl)anilino]pyrimidin-2-yl]amino]-3-methylphenyl]piperidine-4-carboxamide?
The InChIKey is PLUSWYOUVDJAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O/c1-16-13-19(33-11-9-17(10-12-33)23(27)34)7-8-21(16)31-25-29-15-20(26)24(32-25)30-22-6-4-3-5-18(22)14-28-2/h3-8,13,15,17,28H,9-12,14H2,1-2H3,(H2,27,34)(H2,29,30,31,32).
What are the key properties of 1-[4-[[5-chloro-4-[2-(methylaminomethyl)anilino]pyrimidin-2-yl]amino]-3-methylphenyl]piperidine-4-carboxamide?
1-[4-[[5-chloro-4-[2-(methylaminomethyl)anilino]pyrimidin-2-yl]amino]-3-methylphenyl]piperidine-4-carboxamide has a molecular weight of 480.02 g/mol, XLogP of 4.35, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-4-[2-(methylaminomethyl)anilino]pyrimidin-2-yl]amino]-3-methylphenyl]piperidine-4-carboxamide is sourced from PubChem (CID 58235913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).