8-[5-[5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-4-methylidenequinazolin-6-yl]sulfanylpyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine

C29H33ClN6S — CID 167307818

IUPAC8-[5-[5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-4-methylidenequinazolin-6-yl]sulfanylpyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine
SMILESC=C1c2c(ccc(Sc3cnc(N4CCC5(CCC(C)C5N)CC4)cn3)c2Cl)N=CN1CC1=CCC=C1
InChIInChI=1S/C29H33ClN6S/c1-19-9-10-29(28(19)31)11-13-35(14-12-29)24-15-33-25(16-32-24)37-23-8-7-22-26(27(23)30)20(2)36(18-34-22)17-21-5-3-4-6-21/h3,5-8,15-16,18-19,28H,2,4,9-14,17,31H2,1H3
InChIKeyWNVQAAFZZMZFCV-UHFFFAOYSA-N
MW533.15 g/mol
LogP6.46
Rot. Bonds5

About 8-[5-[5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-4-methylidenequinazolin-6-yl]sulfanylpyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine

8-[5-[5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-4-methylidenequinazolin-6-yl]sulfanylpyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine (PubChem CID 167307818) has the molecular formula C29H33ClN6S and a molecular weight of 533.15 g/mol. Its IUPAC name is 8-[5-[5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-4-methylidenequinazolin-6-yl]sulfanylpyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name8-[5-[5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-4-methylidenequinazolin-6-yl]sulfanylpyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine
PubChem CID167307818
Molecular FormulaC29H33ClN6S
Molecular Weight533.15 g/mol
Exact Mass532.22
IUPAC Name8-[5-[5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-4-methylidenequinazolin-6-yl]sulfanylpyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine
SMILESC=C1c2c(ccc(Sc3cnc(N4CCC5(CCC(C)C5N)CC4)cn3)c2Cl)N=CN1CC1=CCC=C1
InChIInChI=1S/C29H33ClN6S/c1-19-9-10-29(28(19)31)11-13-35(14-12-29)24-15-33-25(16-32-24)37-23-8-7-22-26(27(23)30)20(2)36(18-34-22)17-21-5-3-4-6-21/h3,5-8,15-16,18-19,28H,2,4,9-14,17,31H2,1H3
InChIKeyWNVQAAFZZMZFCV-UHFFFAOYSA-N
XLogP6.46
TPSA70.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.15
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[5-[5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-4-methylidenequinazolin-6-yl]sulfanylpyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-3-(1H-benzimidazol-2-ylmethyl)-5-chloro-4-methylidenequinazoline
CID 167307497
(3S,4S)-8-[5-[(2-benzyl-8-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 166465083
(3S,4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethenyl-8-azaspiro[4.5]decan-4-amine
CID 135197189
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
(3S,4S)-8-[5-[(4-chloro-2-methyl-2H-benzimidazol-5-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 171722781
(3S,4S)-8-[5-[2-chloro-3-(pyrazin-2-ylmethyl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 164966337
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
[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-fluoroazetidin-3-yl]methanol
CID 162523201
(4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-phenyl-2,8-diazaspiro[4.5]decan-4-amine
CID 155591704
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
[1-[5-(2-chloro-3-methylphenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methanamine
CID 174250435
8-[6-amino-5-[(2-amino-3-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine
CID 167176008

Frequently Asked Questions

What is the IUPAC name of 8-[5-[5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-4-methylidenequinazolin-6-yl]sulfanylpyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of 8-[5-[5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-4-methylidenequinazolin-6-yl]sulfanylpyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine (CID 167307818) is 8-[5-[5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-4-methylidenequinazolin-6-yl]sulfanylpyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for 8-[5-[5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-4-methylidenequinazolin-6-yl]sulfanylpyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for 8-[5-[5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-4-methylidenequinazolin-6-yl]sulfanylpyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine is C=C1c2c(ccc(Sc3cnc(N4CCC5(CCC(C)C5N)CC4)cn3)c2Cl)N=CN1CC1=CCC=C1.
What is the InChIKey of 8-[5-[5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-4-methylidenequinazolin-6-yl]sulfanylpyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine?
The InChIKey is WNVQAAFZZMZFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6S/c1-19-9-10-29(28(19)31)11-13-35(14-12-29)24-15-33-25(16-32-24)37-23-8-7-22-26(27(23)30)20(2)36(18-34-22)17-21-5-3-4-6-21/h3,5-8,15-16,18-19,28H,2,4,9-14,17,31H2,1H3.
What are the key properties of 8-[5-[5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-4-methylidenequinazolin-6-yl]sulfanylpyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine?
8-[5-[5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-4-methylidenequinazolin-6-yl]sulfanylpyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine has a molecular weight of 533.15 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-4-methylidenequinazolin-6-yl]sulfanylpyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 167307818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).