4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide

C20H28FN7O — CID 70648280

IUPAC4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC(C)Nc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2F)ncc1N
InChIInChI=1S/C20H28FN7O/c1-12(2)24-18-16(22)11-23-20(27-18)26-17-5-4-13(10-15(17)21)19(29)25-14-6-8-28(3)9-7-14/h4-5,10-12,14H,6-9,22H2,1-3H3,(H,25,29)(H2,23,24,26,27)
InChIKeyDUNOXRGJDCKQHP-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.59
Rot. Bonds6

About 4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide

4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 70648280) has the molecular formula C20H28FN7O and a molecular weight of 401.49 g/mol. Its IUPAC name is 4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID70648280
Molecular FormulaC20H28FN7O
Molecular Weight401.49 g/mol
Exact Mass401.23
IUPAC Name4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC(C)Nc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2F)ncc1N
InChIInChI=1S/C20H28FN7O/c1-12(2)24-18-16(22)11-23-20(27-18)26-17-5-4-13(10-15(17)21)19(29)25-14-6-8-28(3)9-7-14/h4-5,10-12,14H,6-9,22H2,1-3H3,(H,25,29)(H2,23,24,26,27)
InChIKeyDUNOXRGJDCKQHP-UHFFFAOYSA-N
XLogP2.59
TPSA108.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Related Compounds

4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 58154170
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 122187524
N-(2,6-dimethylphenyl)-2-[2-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
CID 126739969
4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 77494982
4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 11518075
CID 89070558
CID 89070558
4-amino-3-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 43373277
4-amino-3-hydroxy-N-(1-methylpiperidin-4-yl)benzamide
CID 89070568
4-(1-hydroxy-3-methylbut-2-enyl)-2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidine-5-carboxamide
CID 126514117
2-chloroacetyl chloride;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[(5-methyl-4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide
CID 123549057
tert-butyl (2S)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-diethyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluorobenzoyl]amino]piperidin-1-yl]butanoate
CID 66670531
N-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 47116639

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide (CID 70648280) is 4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide is CC(C)Nc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2F)ncc1N.
What is the InChIKey of 4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is DUNOXRGJDCKQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN7O/c1-12(2)24-18-16(22)11-23-20(27-18)26-17-5-4-13(10-15(17)21)19(29)25-14-6-8-28(3)9-7-14/h4-5,10-12,14H,6-9,22H2,1-3H3,(H,25,29)(H2,23,24,26,27).
What are the key properties of 4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 401.49 g/mol, XLogP of 2.59, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 70648280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).