2-[[5-chloro-2-[[6-[4-(dimethylamino)piperidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N-ethylbenzamide

C26H33ClN8O — CID 58235881

IUPAC2-[[5-chloro-2-[[6-[4-(dimethylamino)piperidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)nc2C)ncc1Cl
InChIInChI=1S/C26H33ClN8O/c1-5-28-25(36)19-8-6-7-9-22(19)31-24-20(27)16-29-26(33-24)32-21-10-11-23(30-17(21)2)35-14-12-18(13-15-35)34(3)4/h6-11,16,18H,5,12-15H2,1-4H3,(H,28,36)(H2,29,31,32,33)
InChIKeyZLBNNCWCDYYQMR-UHFFFAOYSA-N
MW509.06 g/mol
LogP4.60
Rot. Bonds8

About 2-[[5-chloro-2-[[6-[4-(dimethylamino)piperidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N-ethylbenzamide

2-[[5-chloro-2-[[6-[4-(dimethylamino)piperidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N-ethylbenzamide (PubChem CID 58235881) has the molecular formula C26H33ClN8O and a molecular weight of 509.06 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[6-[4-(dimethylamino)piperidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N-ethylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[[6-[4-(dimethylamino)piperidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N-ethylbenzamide
PubChem CID58235881
Molecular FormulaC26H33ClN8O
Molecular Weight509.06 g/mol
Exact Mass508.25
IUPAC Name2-[[5-chloro-2-[[6-[4-(dimethylamino)piperidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)nc2C)ncc1Cl
InChIInChI=1S/C26H33ClN8O/c1-5-28-25(36)19-8-6-7-9-22(19)31-24-20(27)16-29-26(33-24)32-21-10-11-23(30-17(21)2)35-14-12-18(13-15-35)34(3)4/h6-11,16,18H,5,12-15H2,1-4H3,(H,28,36)(H2,29,31,32,33)
InChIKeyZLBNNCWCDYYQMR-UHFFFAOYSA-N
XLogP4.60
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.06
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-chloro-2-[[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide
CID 67208555
2-[[5-chloro-2-[[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 58235552
5-chloro-2-N-[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]-4-N-[2-(dimethylaminosulfanyl)phenyl]pyrimidine-2,4-diamine
CID 143003286
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
5-chloro-2-N-[6-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-3-pyridinyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 155141702
2-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N-hydroxy-2-oxoacetamide
CID 87055588
2-[[5-chloro-2-[[3-[2-(dimethylamino)-2-oxoethyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-ethylbenzamide
CID 66830131
5-chloro-2-N-[2-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 58235749
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 90656912
1-[4-[[5-chloro-4-[2-(methylaminomethyl)anilino]pyrimidin-2-yl]amino]-3-methylphenyl]piperidine-4-carboxamide
CID 58235913
5-chloro-2-N-[6-[2-(dimethylamino)ethyl-methylamino]-2-ethoxy-3-pyridinyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[6-[4-(dimethylamino)piperidin-1-yl]-2-ethoxy-3-pyridinyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine
CID 159729786
5-chloro-2-N-[(2S)-4-[4-(dimethylamino)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 145311284

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[[6-[4-(dimethylamino)piperidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N-ethylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[[6-[4-(dimethylamino)piperidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N-ethylbenzamide (CID 58235881) is 2-[[5-chloro-2-[[6-[4-(dimethylamino)piperidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N-ethylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[[6-[4-(dimethylamino)piperidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N-ethylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[[6-[4-(dimethylamino)piperidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N-ethylbenzamide is CCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)nc2C)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[[6-[4-(dimethylamino)piperidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N-ethylbenzamide?
The InChIKey is ZLBNNCWCDYYQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN8O/c1-5-28-25(36)19-8-6-7-9-22(19)31-24-20(27)16-29-26(33-24)32-21-10-11-23(30-17(21)2)35-14-12-18(13-15-35)34(3)4/h6-11,16,18H,5,12-15H2,1-4H3,(H,28,36)(H2,29,31,32,33).
What are the key properties of 2-[[5-chloro-2-[[6-[4-(dimethylamino)piperidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N-ethylbenzamide?
2-[[5-chloro-2-[[6-[4-(dimethylamino)piperidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N-ethylbenzamide has a molecular weight of 509.06 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[[6-[4-(dimethylamino)piperidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N-ethylbenzamide is sourced from PubChem (CID 58235881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).