7-(3-chloro-2-cyclopropylphenyl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidine

C33H35ClF2N6O — CID 171099594

About 7-(3-chloro-2-cyclopropylphenyl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidine

7-(3-chloro-2-cyclopropylphenyl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidine (PubChem CID 171099594) has the molecular formula C33H35ClF2N6O and a molecular weight of 605.13 g/mol. Its IUPAC name is 7-(3-chloro-2-cyclopropylphenyl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 7-(3-chloro-2-cyclopropylphenyl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidine
• PubChem CID: 171099594
• Molecular Formula: C33H35ClF2N6O
• Molecular Weight: 605.13 g/mol
• Exact Mass: 604.25
• IUPAC Name: 7-(3-chloro-2-cyclopropylphenyl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidine
• SMILES: CC#Cc1nc(-c2cccc(Cl)c2C2CC2)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3C[C@H]4CC[C@@H](C3)N4)c12
• InChI: InChI=1S/C33H35ClF2N6O/c1-2-5-25-27-30(28(36)29(38-25)23-6-3-7-24(34)26(23)19-8-9-19)39-32(40-31(27)41-16-21-10-11-22(17-41)37-21)43-18-33-12-4-13-42(33)15-20(35)14-33/h3,6-7,19-22,37H,4,8-18H2,1H3/t20-,21-,22+,33+/m1/s1
• InChIKey: BHEUKAIUAIVGJT-MPFLBCTQSA-N
• XLogP: 5.63
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.13
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-cyclopropylphenyl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidine?

The IUPAC name of 7-(3-chloro-2-cyclopropylphenyl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidine (CID 171099594) is 7-(3-chloro-2-cyclopropylphenyl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidine.

What is the SMILES notation for 7-(3-chloro-2-cyclopropylphenyl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidine?

The canonical SMILES for 7-(3-chloro-2-cyclopropylphenyl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidine is CC#Cc1nc(-c2cccc(Cl)c2C2CC2)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3C[C@H]4CC[C@@H](C3)N4)c12.

What is the InChIKey of 7-(3-chloro-2-cyclopropylphenyl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidine?

The InChIKey is BHEUKAIUAIVGJT-MPFLBCTQSA-N. The full InChI is InChI=1S/C33H35ClF2N6O/c1-2-5-25-27-30(28(36)29(38-25)23-6-3-7-24(34)26(23)19-8-9-19)39-32(40-31(27)41-16-21-10-11-22(17-41)37-21)43-18-33-12-4-13-42(33)15-20(35)14-33/h3,6-7,19-22,37H,4,8-18H2,1H3/t20-,21-,22+,33+/m1/s1.

What are the key properties of 7-(3-chloro-2-cyclopropylphenyl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidine?

7-(3-chloro-2-cyclopropylphenyl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidine has a molecular weight of 605.13 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-chloro-2-cyclopropylphenyl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidine is sourced from PubChem (CID 171099594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).