4-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

C27H28F2N8O — CID 78324431

IUPAC4-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2ccc(Nc3ncc(F)c(-c4cnc(N5CC[C@H](F)C5)c(C#N)c4)n3)cc2)CC1
InChIInChI=1S/C27H28F2N8O/c1-36-9-7-22(8-10-36)33-26(38)17-2-4-21(5-3-17)34-27-32-15-23(29)24(35-27)19-12-18(13-30)25(31-14-19)37-11-6-20(28)16-37/h2-5,12,14-15,20,22H,6-11,16H2,1H3,(H,33,38)(H,32,34,35)/t20-/m0/s1
InChIKeyCGEGCAFAQJHNHO-FQEVSTJZSA-N
MW518.57 g/mol
LogP3.67
Rot. Bonds6

About 4-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 78324431) has the molecular formula C27H28F2N8O and a molecular weight of 518.57 g/mol. Its IUPAC name is 4-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID78324431
Molecular FormulaC27H28F2N8O
Molecular Weight518.57 g/mol
Exact Mass518.24
IUPAC Name4-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2ccc(Nc3ncc(F)c(-c4cnc(N5CC[C@H](F)C5)c(C#N)c4)n3)cc2)CC1
InChIInChI=1S/C27H28F2N8O/c1-36-9-7-22(8-10-36)33-26(38)17-2-4-21(5-3-17)34-27-32-15-23(29)24(35-27)19-12-18(13-30)25(31-14-19)37-11-6-20(28)16-37/h2-5,12,14-15,20,22H,6-11,16H2,1H3,(H,33,38)(H,32,34,35)/t20-/m0/s1
InChIKeyCGEGCAFAQJHNHO-FQEVSTJZSA-N
XLogP3.67
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-[5-cyano-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 118620010
4-[[4-[5-cyano-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide
CID 118620096
2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 78320667
4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 11518075
4-tert-butyl-N-[1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]benzamide
CID 135370188
2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(3-hydroxy-2-oxopropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 158792508
5-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-(3-fluoropyrrolidin-1-yl)pyridine-3-carbonitrile
CID 142415633
N-(1-cyanopropyl)-4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
CID 165161622
5-[2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-ylamino)pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile
CID 118619997
2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 78324428
4-[[7-[3-(cyclopropylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 153465803
2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[6-(2-oxo-3-pyrrolidin-1-ylpropyl)-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 158310104

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 78324431) is 4-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(NC(=O)c2ccc(Nc3ncc(F)c(-c4cnc(N5CC[C@H](F)C5)c(C#N)c4)n3)cc2)CC1.
What is the InChIKey of 4-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is CGEGCAFAQJHNHO-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H28F2N8O/c1-36-9-7-22(8-10-36)33-26(38)17-2-4-21(5-3-17)34-27-32-15-23(29)24(35-27)19-12-18(13-30)25(31-14-19)37-11-6-20(28)16-37/h2-5,12,14-15,20,22H,6-11,16H2,1H3,(H,33,38)(H,32,34,35)/t20-/m0/s1.
What are the key properties of 4-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 518.57 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 78324431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).