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

C31H31F3N6O2 — CID 167190806

IUPAC4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
SMILESOc1cc(-c2nc3nc(OC[C@@]45CCCN4CC(F)C5)nc(N4CC5CCC(C4)N5)c3cc2F)c2c(F)cccc2c1
InChIInChI=1S/C31H31F3N6O2/c32-18-12-31(7-2-8-40(31)13-18)16-42-30-37-28-23(29(38-30)39-14-19-5-6-20(15-39)35-19)11-25(34)27(36-28)22-10-21(41)9-17-3-1-4-24(33)26(17)22/h1,3-4,9-11,18-20,35,41H,2,5-8,12-16H2/t18?,19?,20?,31-/m0/s1
InChIKeyWXUXTXRPFKRYLR-NARBJYMMSA-N
MW576.62 g/mol
LogP4.72
Rot. Bonds5

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol (PubChem CID 167190806) has the molecular formula C31H31F3N6O2 and a molecular weight of 576.62 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
PubChem CID167190806
Molecular FormulaC31H31F3N6O2
Molecular Weight576.62 g/mol
Exact Mass576.25
IUPAC Name4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
SMILESOc1cc(-c2nc3nc(OC[C@@]45CCCN4CC(F)C5)nc(N4CC5CCC(C4)N5)c3cc2F)c2c(F)cccc2c1
InChIInChI=1S/C31H31F3N6O2/c32-18-12-31(7-2-8-40(31)13-18)16-42-30-37-28-23(29(38-30)39-14-19-5-6-20(15-39)35-19)11-25(34)27(36-28)22-10-21(41)9-17-3-1-4-24(33)26(17)22/h1,3-4,9-11,18-20,35,41H,2,5-8,12-16H2/t18?,19?,20?,31-/m0/s1
InChIKeyWXUXTXRPFKRYLR-NARBJYMMSA-N
XLogP4.72
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.62
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol with MolForge

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Related Compounds

5-cyclopropyl-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 170002477
5-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166095253
4-[6-chloro-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-methoxyquinazolin-7-yl]-5-fluoronaphthalen-2-ol
CID 170624302
4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol
CID 170945746
7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidine
CID 170362307
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]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxyquinazoline-6-carbonitrile;formic acid
CID 175974637
4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-fluoronaphthalen-2-ol
CID 175637487
4-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-5-ethynylnaphthalen-2-ol
CID 167240718
4-amino-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaen-19-ol
CID 167294708
4-[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]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 162369732
4-[6-chloro-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]quinazolin-7-yl]-5-ethylnaphthalen-2-ol
CID 165123849
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 166102596

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol?
The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol (CID 167190806) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol.
What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol is Oc1cc(-c2nc3nc(OC[C@@]45CCCN4CC(F)C5)nc(N4CC5CCC(C4)N5)c3cc2F)c2c(F)cccc2c1.
What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol?
The InChIKey is WXUXTXRPFKRYLR-NARBJYMMSA-N. The full InChI is InChI=1S/C31H31F3N6O2/c32-18-12-31(7-2-8-40(31)13-18)16-42-30-37-28-23(29(38-30)39-14-19-5-6-20(15-39)35-19)11-25(34)27(36-28)22-10-21(41)9-17-3-1-4-24(33)26(17)22/h1,3-4,9-11,18-20,35,41H,2,5-8,12-16H2/t18?,19?,20?,31-/m0/s1.
What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol?
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol has a molecular weight of 576.62 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol is sourced from PubChem (CID 167190806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).