[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]-(3-hydroxycyclobutyl)methanone

C28H29F2N7O2 — CID 130196848

IUPAC[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]-(3-hydroxycyclobutyl)methanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)C4CC(O)C4)C5)ncc3F)cc2n1C(C)C
InChIInChI=1S/C28H29F2N7O2/c1-14(2)37-15(3)32-26-20(29)10-17(11-23(26)37)25-21(30)12-31-28(35-25)34-24-5-4-16-13-36(7-6-22(16)33-24)27(39)18-8-19(38)9-18/h4-5,10-12,14,18-19,38H,6-9,13H2,1-3H3,(H,31,33,34,35)
InChIKeyAVKHUGZDSUKIKQ-UHFFFAOYSA-N
MW533.58 g/mol
LogP4.46
Rot. Bonds5

About [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]-(3-hydroxycyclobutyl)methanone

[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]-(3-hydroxycyclobutyl)methanone (PubChem CID 130196848) has the molecular formula C28H29F2N7O2 and a molecular weight of 533.58 g/mol. Its IUPAC name is [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]-(3-hydroxycyclobutyl)methanone.

Molecular Properties

Compound Name[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]-(3-hydroxycyclobutyl)methanone
PubChem CID130196848
Molecular FormulaC28H29F2N7O2
Molecular Weight533.58 g/mol
Exact Mass533.24
IUPAC Name[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]-(3-hydroxycyclobutyl)methanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)C4CC(O)C4)C5)ncc3F)cc2n1C(C)C
InChIInChI=1S/C28H29F2N7O2/c1-14(2)37-15(3)32-26-20(29)10-17(11-23(26)37)25-21(30)12-31-28(35-25)34-24-5-4-16-13-36(7-6-22(16)33-24)27(39)18-8-19(38)9-18/h4-5,10-12,14,18-19,38H,6-9,13H2,1-3H3,(H,31,33,34,35)
InChIKeyAVKHUGZDSUKIKQ-UHFFFAOYSA-N
XLogP4.46
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [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]-(3-hydroxycyclobutyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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]-(3-hydroxycyclobutyl)methanone?
The IUPAC name of [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]-(3-hydroxycyclobutyl)methanone (CID 130196848) is [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]-(3-hydroxycyclobutyl)methanone.
What is the SMILES notation for [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]-(3-hydroxycyclobutyl)methanone?
The canonical SMILES for [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]-(3-hydroxycyclobutyl)methanone is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)C4CC(O)C4)C5)ncc3F)cc2n1C(C)C.
What is the InChIKey of [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]-(3-hydroxycyclobutyl)methanone?
The InChIKey is AVKHUGZDSUKIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O2/c1-14(2)37-15(3)32-26-20(29)10-17(11-23(26)37)25-21(30)12-31-28(35-25)34-24-5-4-16-13-36(7-6-22(16)33-24)27(39)18-8-19(38)9-18/h4-5,10-12,14,18-19,38H,6-9,13H2,1-3H3,(H,31,33,34,35).
What are the key properties of [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]-(3-hydroxycyclobutyl)methanone?
[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]-(3-hydroxycyclobutyl)methanone has a molecular weight of 533.58 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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]-(3-hydroxycyclobutyl)methanone is sourced from PubChem (CID 130196848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).