3-[3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-1,1-dimethylurea

C35H39F2N7O3 — CID 175859533

About 3-[3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-1,1-dimethylurea

3-[3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-1,1-dimethylurea (PubChem CID 175859533) has the molecular formula C35H39F2N7O3 and a molecular weight of 643.74 g/mol. Its IUPAC name is 3-[3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-1,1-dimethylurea.

Molecular Properties

• Compound Name: 3-[3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-1,1-dimethylurea
• PubChem CID: 175859533
• Molecular Formula: C35H39F2N7O3
• Molecular Weight: 643.74 g/mol
• Exact Mass: 643.31
• IUPAC Name: 3-[3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-1,1-dimethylurea
• SMILES: CN(C)C(=O)NC1C2CCC1CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc13)C2
• InChI: InChI=1S/C35H39F2N7O3/c1-42(2)34(46)40-29-21-8-9-22(29)17-43(16-21)32-27-15-38-30(26-13-24(45)12-20-6-3-4-7-25(20)26)28(37)31(27)39-33(41-32)47-19-35-10-5-11-44(35)18-23(36)14-35/h3-4,6-7,12-13,15,21-23,29,45H,5,8-11,14,16-19H2,1-2H3,(H,40,46)/t21?,22?,23-,29?,35+/m1/s1
• InChIKey: UJTPSNZNDISQNY-QKLYGTJFSA-N
• XLogP: 5.13
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.74
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-1,1-dimethylurea (CID 175859533) is 3-[3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-1,1-dimethylurea.

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

The canonical SMILES for 3-[3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-1,1-dimethylurea is CN(C)C(=O)NC1C2CCC1CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc13)C2.

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

The InChIKey is UJTPSNZNDISQNY-QKLYGTJFSA-N. The full InChI is InChI=1S/C35H39F2N7O3/c1-42(2)34(46)40-29-21-8-9-22(29)17-43(16-21)32-27-15-38-30(26-13-24(45)12-20-6-3-4-7-25(20)26)28(37)31(27)39-33(41-32)47-19-35-10-5-11-44(35)18-23(36)14-35/h3-4,6-7,12-13,15,21-23,29,45H,5,8-11,14,16-19H2,1-2H3,(H,40,46)/t21?,22?,23-,29?,35+/m1/s1.

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

3-[3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-1,1-dimethylurea has a molecular weight of 643.74 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-1,1-dimethylurea is sourced from PubChem (CID 175859533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).