4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine

C30H36F2N6O — CID 165163028

IUPAC4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine
SMILESCC(C)c1ccccc1-c1ncc2c(N3CC4CCC(C3)N4)nc(OCC34CCCN3C[C@H](F)C4)nc2c1F
InChIInChI=1S/C30H36F2N6O/c1-18(2)22-6-3-4-7-23(22)26-25(32)27-24(13-33-26)28(37-15-20-8-9-21(16-37)34-20)36-29(35-27)39-17-30-10-5-11-38(30)14-19(31)12-30/h3-4,6-7,13,18-21,34H,5,8-12,14-17H2,1-2H3/t19-,20?,21?,30?/m1/s1
InChIKeyNTOPCWOKHULWOW-PFKGSKKCSA-N
MW534.66 g/mol
LogP4.85
Rot. Bonds6

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine (PubChem CID 165163028) has the molecular formula C30H36F2N6O and a molecular weight of 534.66 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine
PubChem CID165163028
Molecular FormulaC30H36F2N6O
Molecular Weight534.66 g/mol
Exact Mass534.29
IUPAC Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine
SMILESCC(C)c1ccccc1-c1ncc2c(N3CC4CCC(C3)N4)nc(OCC34CCCN3C[C@H](F)C4)nc2c1F
InChIInChI=1S/C30H36F2N6O/c1-18(2)22-6-3-4-7-23(22)26-25(32)27-24(13-33-26)28(37-15-20-8-9-21(16-37)34-20)36-29(35-27)39-17-30-10-5-11-38(30)14-19(31)12-30/h3-4,6-7,13,18-21,34H,5,8-12,14-17H2,1-2H3/t19-,20?,21?,30?/m1/s1
InChIKeyNTOPCWOKHULWOW-PFKGSKKCSA-N
XLogP4.85
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine?
The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine (CID 165163028) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine is CC(C)c1ccccc1-c1ncc2c(N3CC4CCC(C3)N4)nc(OCC34CCCN3C[C@H](F)C4)nc2c1F.
What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine?
The InChIKey is NTOPCWOKHULWOW-PFKGSKKCSA-N. The full InChI is InChI=1S/C30H36F2N6O/c1-18(2)22-6-3-4-7-23(22)26-25(32)27-24(13-33-26)28(37-15-20-8-9-21(16-37)34-20)36-29(35-27)39-17-30-10-5-11-38(30)14-19(31)12-30/h3-4,6-7,13,18-21,34H,5,8-12,14-17H2,1-2H3/t19-,20?,21?,30?/m1/s1.
What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine?
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine has a molecular weight of 534.66 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 165163028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).