6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile

C27H29F2N7O — CID 139390114

IUPAC6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(C#N)n4)ncc3F)cc21
InChIInChI=1S/C27H29F2N7O/c1-16(2)36-10-11-37-26-20(28)12-18(13-23(26)36)25-21(29)15-31-27(34-25)33-24-5-4-19(22(14-30)32-24)17-6-8-35(3)9-7-17/h4-5,12-13,15-17H,6-11H2,1-3H3,(H,31,32,33,34)
InChIKeyAWOBBZHRSADRLH-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.85
Rot. Bonds5

About 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile

6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile (PubChem CID 139390114) has the molecular formula C27H29F2N7O and a molecular weight of 505.57 g/mol. Its IUPAC name is 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile
PubChem CID139390114
Molecular FormulaC27H29F2N7O
Molecular Weight505.57 g/mol
Exact Mass505.24
IUPAC Name6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(C#N)n4)ncc3F)cc21
InChIInChI=1S/C27H29F2N7O/c1-16(2)36-10-11-37-26-20(28)12-18(13-23(26)36)25-21(29)15-31-27(34-25)33-24-5-4-19(22(14-30)32-24)17-6-8-35(3)9-7-17/h4-5,12-13,15-17H,6-11H2,1-3H3,(H,31,32,33,34)
InChIKeyAWOBBZHRSADRLH-UHFFFAOYSA-N
XLogP4.85
TPSA90.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Inixaciclib
CID 139390026
4-(2-Methoxy-5-methylanilino)-2-(3-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 10133128
4-(2-Methoxy-5-methylanilino)-2-(4-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 22732426
N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(2-methylphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118049905
N-[1-(2-methoxypyridin-4-yl)piperidin-4-yl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118050174
8-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxypyridin-4-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118055008
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
CID 168284457
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 168289055
US20240025922, Example 84
CID 170324461
N-[5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 139389968
2-(Dimethylamino)-1-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
CID 139390020
5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 139390044

Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile?
The IUPAC name of 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile (CID 139390114) is 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile?
The canonical SMILES for 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(C#N)n4)ncc3F)cc21.
What is the InChIKey of 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile?
The InChIKey is AWOBBZHRSADRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O/c1-16(2)36-10-11-37-26-20(28)12-18(13-23(26)36)25-21(29)15-31-27(34-25)33-24-5-4-19(22(14-30)32-24)17-6-8-35(3)9-7-17/h4-5,12-13,15-17H,6-11H2,1-3H3,(H,31,32,33,34).
What are the key properties of 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile?
6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile has a molecular weight of 505.57 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 139390114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).