1-[2-[[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone

C29H32F2N8O — CID 130196666

IUPAC1-[2-[[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CN(C)C)C5)ncc3F)cc2n1C1CCCC1
InChIInChI=1S/C29H32F2N8O/c1-17-33-28-21(30)12-19(13-24(28)39(17)20-6-4-5-7-20)27-22(31)14-32-29(36-27)35-25-9-8-18-15-38(11-10-23(18)34-25)26(40)16-37(2)3/h8-9,12-14,20H,4-7,10-11,15-16H2,1-3H3,(H,32,34,35,36)
InChIKeyZFXSUJXETQKSKI-UHFFFAOYSA-N
MW546.63 g/mol
LogP4.78
Rot. Bonds6

About 1-[2-[[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone

1-[2-[[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone (PubChem CID 130196666) has the molecular formula C29H32F2N8O and a molecular weight of 546.63 g/mol. Its IUPAC name is 1-[2-[[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[2-[[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone
PubChem CID130196666
Molecular FormulaC29H32F2N8O
Molecular Weight546.63 g/mol
Exact Mass546.27
IUPAC Name1-[2-[[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CN(C)C)C5)ncc3F)cc2n1C1CCCC1
InChIInChI=1S/C29H32F2N8O/c1-17-33-28-21(30)12-19(13-24(28)39(17)20-6-4-5-7-20)27-22(31)14-32-29(36-27)35-25-9-8-18-15-38(11-10-23(18)34-25)26(40)16-37(2)3/h8-9,12-14,20H,4-7,10-11,15-16H2,1-3H3,(H,32,34,35,36)
InChIKeyZFXSUJXETQKSKI-UHFFFAOYSA-N
XLogP4.78
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone with MolForge

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Related Compounds

1-[2-[[4-(3-cyclobutyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone
CID 130196800
N-[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[4-(dimethylamino)but-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 154612565
3-[6-[2-[[6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]cyclobutan-1-one
CID 130196947
N-[4-[3-(3,3-difluorocyclobutyl)-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoropyrimidin-2-yl]-6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 130196863
2-(dimethylamino)-1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 130196662
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]butan-1-one
CID 159719958
N-[4-(3-cyclopropyl-7-fluoro-2-iodobenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(dimethylamino)propyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 163499196
(2S)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-(dimethylamino)propan-2-ol;N-[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 157436972
N-[4-(3-cyclopentyl-2-methyl-7-prop-1-en-2-ylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-piperidin-4-yl-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 145195942
1-[2-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propan-1-one
CID 161272313
N-[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;2-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]guanidine;N-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N'-hydroxy-N-methylethanimidamide;[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methylboronic acid
CID 172929177
4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-N-(5-ethyl-6-propyl-2-pyridinyl)-5-fluoropyrimidin-2-amine
CID 130197124

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[2-[[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone (CID 130196666) is 1-[2-[[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[2-[[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[2-[[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CN(C)C)C5)ncc3F)cc2n1C1CCCC1.
What is the InChIKey of 1-[2-[[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone?
The InChIKey is ZFXSUJXETQKSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O/c1-17-33-28-21(30)12-19(13-24(28)39(17)20-6-4-5-7-20)27-22(31)14-32-29(36-27)35-25-9-8-18-15-38(11-10-23(18)34-25)26(40)16-37(2)3/h8-9,12-14,20H,4-7,10-11,15-16H2,1-3H3,(H,32,34,35,36).
What are the key properties of 1-[2-[[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone?
1-[2-[[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone has a molecular weight of 546.63 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 130196666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).