4-[4-(4,7-diazaspiro[2.5]octan-4-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-fluoronaphthalen-2-ol

C31H31F3N6O2 — CID 176855072

IUPAC4-[4-(4,7-diazaspiro[2.5]octan-4-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-fluoronaphthalen-2-ol
SMILESOc1cc(-c2ncc3c(N4CCNCC45CC5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(F)cccc2c1
InChIInChI=1S/C31H31F3N6O2/c32-19-13-31(5-2-9-39(31)15-19)17-42-29-37-27-22(28(38-29)40-10-8-35-16-30(40)6-7-30)14-36-26(25(27)34)21-12-20(41)11-18-3-1-4-23(33)24(18)21/h1,3-4,11-12,14,19,35,41H,2,5-10,13,15-17H2/t19-,31+/m1/s1
InChIKeyRAIQQPXOKAKXQO-KKIUXKEOSA-N
MW576.62 g/mol
LogP4.73
Rot. Bonds5

About 4-[4-(4,7-diazaspiro[2.5]octan-4-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-fluoronaphthalen-2-ol

4-[4-(4,7-diazaspiro[2.5]octan-4-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-fluoronaphthalen-2-ol (PubChem CID 176855072) has the molecular formula C31H31F3N6O2 and a molecular weight of 576.62 g/mol. Its IUPAC name is 4-[4-(4,7-diazaspiro[2.5]octan-4-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-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[4-(4,7-diazaspiro[2.5]octan-4-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-fluoronaphthalen-2-ol
PubChem CID176855072
Molecular FormulaC31H31F3N6O2
Molecular Weight576.62 g/mol
Exact Mass576.25
IUPAC Name4-[4-(4,7-diazaspiro[2.5]octan-4-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-fluoronaphthalen-2-ol
SMILESOc1cc(-c2ncc3c(N4CCNCC45CC5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(F)cccc2c1
InChIInChI=1S/C31H31F3N6O2/c32-19-13-31(5-2-9-39(31)15-19)17-42-29-37-27-22(28(38-29)40-10-8-35-16-30(40)6-7-30)14-36-26(25(27)34)21-12-20(41)11-18-3-1-4-23(33)24(18)21/h1,3-4,11-12,14,19,35,41H,2,5-10,13,15-17H2/t19-,31+/m1/s1
InChIKeyRAIQQPXOKAKXQO-KKIUXKEOSA-N
XLogP4.73
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 ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-(4,7-diazaspiro[2.5]octan-4-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-fluoronaphthalen-2-ol with MolForge

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Related Compounds

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
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 170439123
1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-diazepan-6-ol
CID 167120355
5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,9-diazaspiro[4.5]decan-9-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]naphthalen-2-ol
CID 175977162
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
CID 167610470
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(8-oxa-4-azaspiro[2.6]nonan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 175857375
4-[4-(diazinan-1-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 176727492
(1R,5S,6S)-3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 170714976
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184876
1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-one
CID 166140000
1-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2,2-dihydroxyethanone
CID 170362391
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4,5-oxadiazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 176727189

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,7-diazaspiro[2.5]octan-4-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-fluoronaphthalen-2-ol?
The IUPAC name of 4-[4-(4,7-diazaspiro[2.5]octan-4-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-fluoronaphthalen-2-ol (CID 176855072) is 4-[4-(4,7-diazaspiro[2.5]octan-4-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-fluoronaphthalen-2-ol.
What is the SMILES notation for 4-[4-(4,7-diazaspiro[2.5]octan-4-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-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[4-(4,7-diazaspiro[2.5]octan-4-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-fluoronaphthalen-2-ol is Oc1cc(-c2ncc3c(N4CCNCC45CC5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(F)cccc2c1.
What is the InChIKey of 4-[4-(4,7-diazaspiro[2.5]octan-4-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-fluoronaphthalen-2-ol?
The InChIKey is RAIQQPXOKAKXQO-KKIUXKEOSA-N. The full InChI is InChI=1S/C31H31F3N6O2/c32-19-13-31(5-2-9-39(31)15-19)17-42-29-37-27-22(28(38-29)40-10-8-35-16-30(40)6-7-30)14-36-26(25(27)34)21-12-20(41)11-18-3-1-4-23(33)24(18)21/h1,3-4,11-12,14,19,35,41H,2,5-10,13,15-17H2/t19-,31+/m1/s1.
What are the key properties of 4-[4-(4,7-diazaspiro[2.5]octan-4-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-fluoronaphthalen-2-ol?
4-[4-(4,7-diazaspiro[2.5]octan-4-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-fluoronaphthalen-2-ol has a molecular weight of 576.62 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,7-diazaspiro[2.5]octan-4-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-fluoronaphthalen-2-ol is sourced from PubChem (CID 176855072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).