2-[[5-chloro-2-[[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide

C23H27ClN8O — CID 67208555

IUPAC2-[[5-chloro-2-[[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide
SMILESCc1nc(N2CC[C@@H](N(C)C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(N)=O)n1
InChIInChI=1S/C23H27ClN8O/c1-14-18(8-9-20(27-14)32-11-10-15(13-32)31(2)3)29-23-26-12-17(24)22(30-23)28-19-7-5-4-6-16(19)21(25)33/h4-9,12,15H,10-11,13H2,1-3H3,(H2,25,33)(H2,26,28,29,30)/t15-/m1/s1
InChIKeySEKAPNMXIGUVBY-OAHLLOKOSA-N
MW466.98 g/mol
LogP3.56
Rot. Bonds7

About 2-[[5-chloro-2-[[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide

2-[[5-chloro-2-[[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide (PubChem CID 67208555) has the molecular formula C23H27ClN8O and a molecular weight of 466.98 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide
PubChem CID67208555
Molecular FormulaC23H27ClN8O
Molecular Weight466.98 g/mol
Exact Mass466.20
IUPAC Name2-[[5-chloro-2-[[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide
SMILESCc1nc(N2CC[C@@H](N(C)C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(N)=O)n1
InChIInChI=1S/C23H27ClN8O/c1-14-18(8-9-20(27-14)32-11-10-15(13-32)31(2)3)29-23-26-12-17(24)22(30-23)28-19-7-5-4-6-16(19)21(25)33/h4-9,12,15H,10-11,13H2,1-3H3,(H2,25,33)(H2,26,28,29,30)/t15-/m1/s1
InChIKeySEKAPNMXIGUVBY-OAHLLOKOSA-N
XLogP3.56
TPSA112.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.98
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-chloro-2-[[6-[4-(dimethylamino)piperidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N-ethylbenzamide
CID 58235881
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
2-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N-hydroxy-2-oxoacetamide
CID 87055588
5-chloro-2-N-[6-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-3-pyridinyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 155141702
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
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methylbenzamide
CID 68911637
2-[[5-chloro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide
CID 153304887
1-[4-[[5-chloro-4-[2-(methylaminomethyl)anilino]pyrimidin-2-yl]amino]-3-methylphenyl]piperidine-4-carboxamide
CID 58235913
2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
CID 90667141
2-[[5-chloro-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
CID 59737632

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 2-[[5-chloro-2-[[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide (CID 67208555) is 2-[[5-chloro-2-[[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 2-[[5-chloro-2-[[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 2-[[5-chloro-2-[[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide is Cc1nc(N2CC[C@@H](N(C)C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(N)=O)n1.
What is the InChIKey of 2-[[5-chloro-2-[[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide?
The InChIKey is SEKAPNMXIGUVBY-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H27ClN8O/c1-14-18(8-9-20(27-14)32-11-10-15(13-32)31(2)3)29-23-26-12-17(24)22(30-23)28-19-7-5-4-6-16(19)21(25)33/h4-9,12,15H,10-11,13H2,1-3H3,(H2,25,33)(H2,26,28,29,30)/t15-/m1/s1.
What are the key properties of 2-[[5-chloro-2-[[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide?
2-[[5-chloro-2-[[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide has a molecular weight of 466.98 g/mol, XLogP of 3.56, 7 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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 67208555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).