4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine

C24H28FN9O — CID 130338790

About 4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine

4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 130338790) has the molecular formula C24H28FN9O and a molecular weight of 477.55 g/mol. Its IUPAC name is 4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]oxy-6-fluoro-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-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
• PubChem CID: 130338790
• Molecular Formula: C24H28FN9O
• Molecular Weight: 477.55 g/mol
• Exact Mass: 477.24
• IUPAC Name: 4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
• SMILES: CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C(C)(C)N)nc3)nc(N3C[C@H]4CC3CC4N)c12
• InChI: InChI=1S/C24H28FN9O/c1-24(2,27)22-29-8-14(9-30-22)35-23-32-20-18(15-5-12(25)6-17(28-3)19(15)31-20)21(33-23)34-10-11-4-13(34)7-16(11)26/h5-6,8-9,11,13,16,28H,4,7,10,26-27H2,1-3H3,(H,31,32,33)/t11-,13?,16?/m1/s1
• InChIKey: CAOGTCFNVDPOCA-FFKNIBCLSA-N
• XLogP: 2.99
• TPSA: 143.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.55
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
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-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]oxy-6-fluoro-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-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine (CID 130338790) is 4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]oxy-6-fluoro-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-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]oxy-6-fluoro-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-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C(C)(C)N)nc3)nc(N3C[C@H]4CC3CC4N)c12.

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

The InChIKey is CAOGTCFNVDPOCA-FFKNIBCLSA-N. The full InChI is InChI=1S/C24H28FN9O/c1-24(2,27)22-29-8-14(9-30-22)35-23-32-20-18(15-5-12(25)6-17(28-3)19(15)31-20)21(33-23)34-10-11-4-13(34)7-16(11)26/h5-6,8-9,11,13,16,28H,4,7,10,26-27H2,1-3H3,(H,31,32,33)/t11-,13?,16?/m1/s1.

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

4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 477.55 g/mol, XLogP of 2.99, 5 rotatable bonds, 4 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-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 130338790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).