4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3-cyclopropylimidazo[4,5-b]pyridin-6-yl)oxy-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine

C26H25F2N9O — CID 130338792

About 4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3-cyclopropylimidazo[4,5-b]pyridin-6-yl)oxy-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine

4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3-cyclopropylimidazo[4,5-b]pyridin-6-yl)oxy-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 130338792) has the molecular formula C26H25F2N9O and a molecular weight of 517.54 g/mol. Its IUPAC name is 4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3-cyclopropylimidazo[4,5-b]pyridin-6-yl)oxy-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

• Compound Name: 4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3-cyclopropylimidazo[4,5-b]pyridin-6-yl)oxy-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
• PubChem CID: 130338792
• Molecular Formula: C26H25F2N9O
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.22
• IUPAC Name: 4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3-cyclopropylimidazo[4,5-b]pyridin-6-yl)oxy-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
• SMILES: CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc4c(c3)ncn4C3CC3)nc(N3C[C@H]4CC3CC4N)c12
• InChI: InChI=1S/C26H25F2N9O/c1-30-17-7-15(27)21(28)19-20-23(33-22(17)19)34-26(35-25(20)36-9-11-4-13(36)5-16(11)29)38-14-6-18-24(31-8-14)37(10-32-18)12-2-3-12/h6-8,10-13,16,30H,2-5,9,29H2,1H3,(H,33,34,35)/t11-,13?,16?/m1/s1
• InChIKey: XQLRWLMNKCRYHF-FFKNIBCLSA-N
• XLogP: 4.23
• TPSA: 122.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3-cyclopropylimidazo[4,5-b]pyridin-6-yl)oxy-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?

The IUPAC name of 4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3-cyclopropylimidazo[4,5-b]pyridin-6-yl)oxy-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine (CID 130338792) is 4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3-cyclopropylimidazo[4,5-b]pyridin-6-yl)oxy-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine.

What is the SMILES notation for 4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3-cyclopropylimidazo[4,5-b]pyridin-6-yl)oxy-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?

The canonical SMILES for 4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3-cyclopropylimidazo[4,5-b]pyridin-6-yl)oxy-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc4c(c3)ncn4C3CC3)nc(N3C[C@H]4CC3CC4N)c12.

What is the InChIKey of 4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3-cyclopropylimidazo[4,5-b]pyridin-6-yl)oxy-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?

The InChIKey is XQLRWLMNKCRYHF-FFKNIBCLSA-N. The full InChI is InChI=1S/C26H25F2N9O/c1-30-17-7-15(27)21(28)19-20-23(33-22(17)19)34-26(35-25(20)36-9-11-4-13(36)5-16(11)29)38-14-6-18-24(31-8-14)37(10-32-18)12-2-3-12/h6-8,10-13,16,30H,2-5,9,29H2,1H3,(H,33,34,35)/t11-,13?,16?/m1/s1.

What are the key properties of 4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3-cyclopropylimidazo[4,5-b]pyridin-6-yl)oxy-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?

4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3-cyclopropylimidazo[4,5-b]pyridin-6-yl)oxy-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 517.54 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3-cyclopropylimidazo[4,5-b]pyridin-6-yl)oxy-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 130338792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).