N-[3-[[5-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-2-chlorophenyl]prop-2-enamide

C23H26ClN7OS — CID 139427413

IUPACN-[3-[[5-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-2-chlorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)n3cnnc23)c1Cl
InChIInChI=1S/C23H26ClN7OS/c1-2-19(32)28-15-5-3-6-16(20(15)24)33-17-13-26-22(31-14-27-29-21(17)31)30-11-9-23(10-12-30)8-4-7-18(23)25/h2-3,5-6,13-14,18H,1,4,7-12,25H2,(H,28,32)/t18-/m1/s1
InChIKeyJMKPROPBCWXYRX-GOSISDBHSA-N
MW484.03 g/mol
LogP4.15
Rot. Bonds5

About N-[3-[[5-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-2-chlorophenyl]prop-2-enamide

N-[3-[[5-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-2-chlorophenyl]prop-2-enamide (PubChem CID 139427413) has the molecular formula C23H26ClN7OS and a molecular weight of 484.03 g/mol. Its IUPAC name is N-[3-[[5-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-2-chlorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-2-chlorophenyl]prop-2-enamide
PubChem CID139427413
Molecular FormulaC23H26ClN7OS
Molecular Weight484.03 g/mol
Exact Mass483.16
IUPAC NameN-[3-[[5-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-2-chlorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)n3cnnc23)c1Cl
InChIInChI=1S/C23H26ClN7OS/c1-2-19(32)28-15-5-3-6-16(20(15)24)33-17-13-26-22(31-14-27-29-21(17)31)30-11-9-23(10-12-30)8-4-7-18(23)25/h2-3,5-6,13-14,18H,1,4,7-12,25H2,(H,28,32)/t18-/m1/s1
InChIKeyJMKPROPBCWXYRX-GOSISDBHSA-N
XLogP4.15
TPSA101.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.03
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[[5-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-2-chlorophenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-2-chlorophenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-2-chlorophenyl]prop-2-enamide (CID 139427413) is N-[3-[[5-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-2-chlorophenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-2-chlorophenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-2-chlorophenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)n3cnnc23)c1Cl.
What is the InChIKey of N-[3-[[5-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-2-chlorophenyl]prop-2-enamide?
The InChIKey is JMKPROPBCWXYRX-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26ClN7OS/c1-2-19(32)28-15-5-3-6-16(20(15)24)33-17-13-26-22(31-14-27-29-21(17)31)30-11-9-23(10-12-30)8-4-7-18(23)25/h2-3,5-6,13-14,18H,1,4,7-12,25H2,(H,28,32)/t18-/m1/s1.
What are the key properties of N-[3-[[5-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-2-chlorophenyl]prop-2-enamide?
N-[3-[[5-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-2-chlorophenyl]prop-2-enamide has a molecular weight of 484.03 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-2-chlorophenyl]prop-2-enamide is sourced from PubChem (CID 139427413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).