5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-2-amine

C28H34FN5 — CID 167639312

About 5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-2-amine

5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-2-amine (PubChem CID 167639312) has the molecular formula C28H34FN5 and a molecular weight of 459.61 g/mol. Its IUPAC name is 5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-2-amine
• PubChem CID: 167639312
• Molecular Formula: C28H34FN5
• Molecular Weight: 459.61 g/mol
• Exact Mass: 459.28
• IUPAC Name: 5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-2-amine
• SMILES: C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2cnc(NC3CN(CCCF)C3)nc2)N1C12CC(C1)C2
• InChI: InChI=1S/C28H34FN5/c1-18-9-24-23-6-3-2-5-20(23)10-25(24)26(34(18)28-11-19(12-28)13-28)21-14-30-27(31-15-21)32-22-16-33(17-22)8-4-7-29/h2-3,5-6,14-15,18-19,22,26H,4,7-13,16-17H2,1H3,(H,30,31,32)/t18-,19?,26-,28?/m1/s1
• InChIKey: OXYJHVNVSKQPMQ-KCPMCYQSSA-N
• XLogP: 4.63
• TPSA: 44.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.61
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-2-amine?

The IUPAC name of 5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-2-amine (CID 167639312) is 5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-2-amine is C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2cnc(NC3CN(CCCF)C3)nc2)N1C12CC(C1)C2.

What is the InChIKey of 5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-2-amine?

The InChIKey is OXYJHVNVSKQPMQ-KCPMCYQSSA-N. The full InChI is InChI=1S/C28H34FN5/c1-18-9-24-23-6-3-2-5-20(23)10-25(24)26(34(18)28-11-19(12-28)13-28)21-14-30-27(31-15-21)32-22-16-33(17-22)8-4-7-29/h2-3,5-6,14-15,18-19,22,26H,4,7-13,16-17H2,1H3,(H,30,31,32)/t18-,19?,26-,28?/m1/s1.

What are the key properties of 5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-2-amine?

5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-2-amine has a molecular weight of 459.61 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 167639312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).