6-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(3-fluoropropyl)quinazolin-4-one

C27H27ClFN7OS — CID 167307643

IUPAC6-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(3-fluoropropyl)quinazolin-4-one
SMILESN[C@@H]1c2cccnc2CC12CCN(c1cnc(Sc3ccc4ncn(CCCF)c(=O)c4c3Cl)cn1)CC2
InChIInChI=1S/C27H27ClFN7OS/c28-24-20(5-4-18-23(24)26(37)36(16-34-18)10-2-8-29)38-22-15-32-21(14-33-22)35-11-6-27(7-12-35)13-19-17(25(27)30)3-1-9-31-19/h1,3-5,9,14-16,25H,2,6-8,10-13,30H2/t25-/m1/s1
InChIKeyGFPLAYUORYXHDV-RUZDIDTESA-N
MW552.08 g/mol
LogP4.59
Rot. Bonds6

About 6-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(3-fluoropropyl)quinazolin-4-one

6-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(3-fluoropropyl)quinazolin-4-one (PubChem CID 167307643) has the molecular formula C27H27ClFN7OS and a molecular weight of 552.08 g/mol. Its IUPAC name is 6-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(3-fluoropropyl)quinazolin-4-one.

Molecular Properties

Compound Name6-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(3-fluoropropyl)quinazolin-4-one
PubChem CID167307643
Molecular FormulaC27H27ClFN7OS
Molecular Weight552.08 g/mol
Exact Mass551.17
IUPAC Name6-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(3-fluoropropyl)quinazolin-4-one
SMILESN[C@@H]1c2cccnc2CC12CCN(c1cnc(Sc3ccc4ncn(CCCF)c(=O)c4c3Cl)cn1)CC2
InChIInChI=1S/C27H27ClFN7OS/c28-24-20(5-4-18-23(24)26(37)36(16-34-18)10-2-8-29)38-22-15-32-21(14-33-22)35-11-6-27(7-12-35)13-19-17(25(27)30)3-1-9-31-19/h1,3-5,9,14-16,25H,2,6-8,10-13,30H2/t25-/m1/s1
InChIKeyGFPLAYUORYXHDV-RUZDIDTESA-N
XLogP4.59
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.08
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(3-fluoropropyl)quinazolin-4-one with MolForge

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Related Compounds

6-[5-[(5R)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(pyridin-2-ylmethyl)quinazolin-4-one
CID 171722759
(5S)-1'-[5-[(3,5-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
CID 155385247
3-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]propanenitrile
CID 171837066
5-chloro-3-(2-oxopropyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one
CID 167307699
6-[5-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-oxo-2-pyridin-3-ylethyl)quinazolin-4-one
CID 174364031
6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 166465089
6-[5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-hydroxy-2-methylpropyl)quinazolin-4-one
CID 167307719
5-chloro-3-(oxolan-3-ylmethyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one
CID 167307602
3-[2-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]ethyl]-1,3-oxazolidin-2-one
CID 171722778
[[(1S)-1'-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium
CID 174033704
4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1H-pyridin-2-one
CID 142434039
4-[[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]methyl]pyridine-2-carbonitrile
CID 166465175

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(3-fluoropropyl)quinazolin-4-one?
The IUPAC name of 6-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(3-fluoropropyl)quinazolin-4-one (CID 167307643) is 6-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(3-fluoropropyl)quinazolin-4-one.
What is the SMILES notation for 6-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(3-fluoropropyl)quinazolin-4-one?
The canonical SMILES for 6-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(3-fluoropropyl)quinazolin-4-one is N[C@@H]1c2cccnc2CC12CCN(c1cnc(Sc3ccc4ncn(CCCF)c(=O)c4c3Cl)cn1)CC2.
What is the InChIKey of 6-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(3-fluoropropyl)quinazolin-4-one?
The InChIKey is GFPLAYUORYXHDV-RUZDIDTESA-N. The full InChI is InChI=1S/C27H27ClFN7OS/c28-24-20(5-4-18-23(24)26(37)36(16-34-18)10-2-8-29)38-22-15-32-21(14-33-22)35-11-6-27(7-12-35)13-19-17(25(27)30)3-1-9-31-19/h1,3-5,9,14-16,25H,2,6-8,10-13,30H2/t25-/m1/s1.
What are the key properties of 6-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(3-fluoropropyl)quinazolin-4-one?
6-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(3-fluoropropyl)quinazolin-4-one has a molecular weight of 552.08 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(3-fluoropropyl)quinazolin-4-one is sourced from PubChem (CID 167307643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).