4-[8-(cyclopropylamino)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine

C31H35F2N9O2 — CID 162743255

About 4-[8-(cyclopropylamino)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine

4-[8-(cyclopropylamino)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine (PubChem CID 162743255) has the molecular formula C31H35F2N9O2 and a molecular weight of 603.68 g/mol. Its IUPAC name is 4-[8-(cyclopropylamino)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: 4-[8-(cyclopropylamino)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine
• PubChem CID: 162743255
• Molecular Formula: C31H35F2N9O2
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.29
• IUPAC Name: 4-[8-(cyclopropylamino)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine
• SMILES: Nc1nc2c(-c3cnc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3NC3CC3)ccc(F)c2o1
• InChI: InChI=1S/C31H35F2N9O2/c32-16-10-31(8-1-9-42(31)12-16)15-43-30-39-25-23(37-17-2-3-17)21(20-6-7-22(33)27-24(20)38-29(34)44-27)11-35-26(25)28(40-30)41-13-18-4-5-19(14-41)36-18/h6-7,11,16-19,36H,1-5,8-10,12-15H2,(H2,34,38)(H,35,37)/t16-,18?,19?,31+/m1/s1
• InChIKey: DPVABDWEDXKBNZ-UWKOIZCQSA-N
• XLogP: 4.02
• TPSA: 130.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[8-(cyclopropylamino)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine?

The IUPAC name of 4-[8-(cyclopropylamino)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine (CID 162743255) is 4-[8-(cyclopropylamino)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine.

What is the SMILES notation for 4-[8-(cyclopropylamino)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine?

The canonical SMILES for 4-[8-(cyclopropylamino)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine is Nc1nc2c(-c3cnc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3NC3CC3)ccc(F)c2o1.

What is the InChIKey of 4-[8-(cyclopropylamino)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine?

The InChIKey is DPVABDWEDXKBNZ-UWKOIZCQSA-N. The full InChI is InChI=1S/C31H35F2N9O2/c32-16-10-31(8-1-9-42(31)12-16)15-43-30-39-25-23(37-17-2-3-17)21(20-6-7-22(33)27-24(20)38-29(34)44-27)11-35-26(25)28(40-30)41-13-18-4-5-19(14-41)36-18/h6-7,11,16-19,36H,1-5,8-10,12-15H2,(H2,34,38)(H,35,37)/t16-,18?,19?,31+/m1/s1.

What are the key properties of 4-[8-(cyclopropylamino)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine?

4-[8-(cyclopropylamino)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine has a molecular weight of 603.68 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(cyclopropylamino)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 162743255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).