4-[4-(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-methoxypyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-prop-1-ynylnaphthalen-2-ol

C35H35F3N6O3 — CID 170362472

About 4-[4-(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-methoxypyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-prop-1-ynylnaphthalen-2-ol

4-[4-(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-methoxypyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-prop-1-ynylnaphthalen-2-ol (PubChem CID 170362472) has the molecular formula C35H35F3N6O3 and a molecular weight of 644.70 g/mol. Its IUPAC name is 4-[4-(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-methoxypyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-prop-1-ynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(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-methoxypyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-prop-1-ynylnaphthalen-2-ol
• PubChem CID: 170362472
• Molecular Formula: C35H35F3N6O3
• Molecular Weight: 644.70 g/mol
• Exact Mass: 644.27
• IUPAC Name: 4-[4-(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-methoxypyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-prop-1-ynylnaphthalen-2-ol
• SMILES: CC#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C35H35F3N6O3/c1-3-5-24-26(37)9-6-19-12-23(45)13-25(27(19)24)30-29(38)31-28(33(40-30)46-2)32(43-16-21-7-8-22(17-43)39-21)42-34(41-31)47-18-35-10-4-11-44(35)15-20(36)14-35/h6,9,12-13,20-22,39,45H,4,7-8,10-11,14-18H2,1-2H3/t20-,21?,22?,35+/m1/s1
• InChIKey: RORKRGZKFHPGED-UTJMDAJZSA-N
• XLogP: 5.10
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.70
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(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-methoxypyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-prop-1-ynylnaphthalen-2-ol?

The IUPAC name of 4-[4-(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-methoxypyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-prop-1-ynylnaphthalen-2-ol (CID 170362472) is 4-[4-(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-methoxypyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-prop-1-ynylnaphthalen-2-ol.

What is the SMILES notation for 4-[4-(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-methoxypyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-prop-1-ynylnaphthalen-2-ol?

The canonical SMILES for 4-[4-(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-methoxypyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-prop-1-ynylnaphthalen-2-ol is CC#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 4-[4-(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-methoxypyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-prop-1-ynylnaphthalen-2-ol?

The InChIKey is RORKRGZKFHPGED-UTJMDAJZSA-N. The full InChI is InChI=1S/C35H35F3N6O3/c1-3-5-24-26(37)9-6-19-12-23(45)13-25(27(19)24)30-29(38)31-28(33(40-30)46-2)32(43-16-21-7-8-22(17-43)39-21)42-34(41-31)47-18-35-10-4-11-44(35)15-20(36)14-35/h6,9,12-13,20-22,39,45H,4,7-8,10-11,14-18H2,1-2H3/t20-,21?,22?,35+/m1/s1.

What are the key properties of 4-[4-(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-methoxypyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-prop-1-ynylnaphthalen-2-ol?

4-[4-(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-methoxypyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-prop-1-ynylnaphthalen-2-ol has a molecular weight of 644.70 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(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-methoxypyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-prop-1-ynylnaphthalen-2-ol is sourced from PubChem (CID 170362472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).