3-[4-fluoro-6-[5-fluoro-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]cyclobutan-1-ol

C24H23F2N7O — CID 130196949

IUPAC3-[4-fluoro-6-[5-fluoro-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]cyclobutan-1-ol
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCNC5)ncc3F)cc2n1C1CC(O)C1
InChIInChI=1S/C24H23F2N7O/c1-12-29-23-17(25)6-14(7-20(23)33(12)15-8-16(34)9-15)22-18(26)11-28-24(32-22)31-21-3-2-13-10-27-5-4-19(13)30-21/h2-3,6-7,11,15-16,27,34H,4-5,8-10H2,1H3,(H,28,30,31,32)
InChIKeyAYRYHQGMZCFUHB-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.56
Rot. Bonds4

About 3-[4-fluoro-6-[5-fluoro-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]cyclobutan-1-ol

3-[4-fluoro-6-[5-fluoro-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]cyclobutan-1-ol (PubChem CID 130196949) has the molecular formula C24H23F2N7O and a molecular weight of 463.49 g/mol. Its IUPAC name is 3-[4-fluoro-6-[5-fluoro-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[4-fluoro-6-[5-fluoro-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]cyclobutan-1-ol
PubChem CID130196949
Molecular FormulaC24H23F2N7O
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Name3-[4-fluoro-6-[5-fluoro-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]cyclobutan-1-ol
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCNC5)ncc3F)cc2n1C1CC(O)C1
InChIInChI=1S/C24H23F2N7O/c1-12-29-23-17(25)6-14(7-20(23)33(12)15-8-16(34)9-15)22-18(26)11-28-24(32-22)31-21-3-2-13-10-27-5-4-19(13)30-21/h2-3,6-7,11,15-16,27,34H,4-5,8-10H2,1H3,(H,28,30,31,32)
InChIKeyAYRYHQGMZCFUHB-UHFFFAOYSA-N
XLogP3.56
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-6-[5-fluoro-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]cyclobutan-1-ol?
The IUPAC name of 3-[4-fluoro-6-[5-fluoro-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]cyclobutan-1-ol (CID 130196949) is 3-[4-fluoro-6-[5-fluoro-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[4-fluoro-6-[5-fluoro-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[4-fluoro-6-[5-fluoro-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]cyclobutan-1-ol is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCNC5)ncc3F)cc2n1C1CC(O)C1.
What is the InChIKey of 3-[4-fluoro-6-[5-fluoro-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]cyclobutan-1-ol?
The InChIKey is AYRYHQGMZCFUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O/c1-12-29-23-17(25)6-14(7-20(23)33(12)15-8-16(34)9-15)22-18(26)11-28-24(32-22)31-21-3-2-13-10-27-5-4-19(13)30-21/h2-3,6-7,11,15-16,27,34H,4-5,8-10H2,1H3,(H,28,30,31,32).
What are the key properties of 3-[4-fluoro-6-[5-fluoro-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]cyclobutan-1-ol?
3-[4-fluoro-6-[5-fluoro-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]cyclobutan-1-ol has a molecular weight of 463.49 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-6-[5-fluoro-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]cyclobutan-1-ol is sourced from PubChem (CID 130196949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).