1-[[2-methyl-3-[4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-amine

C24H24N8S — CID 76665796

IUPAC1-[[2-methyl-3-[4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-amine
SMILESCc1nc2ccc(CN3CCC(N)C3)cn2c1-c1nc(-c2ccccc2)c(-c2ncn[nH]2)s1
InChIInChI=1S/C24H24N8S/c1-15-21(32-12-16(7-8-19(32)28-15)11-31-10-9-18(25)13-31)24-29-20(17-5-3-2-4-6-17)22(33-24)23-26-14-27-30-23/h2-8,12,14,18H,9-11,13,25H2,1H3,(H,26,27,30)
InChIKeyJABXBQKWDYCDFF-UHFFFAOYSA-N
MW456.58 g/mol
LogP3.75
Rot. Bonds5

About 1-[[2-methyl-3-[4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-amine

1-[[2-methyl-3-[4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-amine (PubChem CID 76665796) has the molecular formula C24H24N8S and a molecular weight of 456.58 g/mol. Its IUPAC name is 1-[[2-methyl-3-[4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[[2-methyl-3-[4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-amine
PubChem CID76665796
Molecular FormulaC24H24N8S
Molecular Weight456.58 g/mol
Exact Mass456.18
IUPAC Name1-[[2-methyl-3-[4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-amine
SMILESCc1nc2ccc(CN3CCC(N)C3)cn2c1-c1nc(-c2ccccc2)c(-c2ncn[nH]2)s1
InChIInChI=1S/C24H24N8S/c1-15-21(32-12-16(7-8-19(32)28-15)11-31-10-9-18(25)13-31)24-29-20(17-5-3-2-4-6-17)22(33-24)23-26-14-27-30-23/h2-8,12,14,18H,9-11,13,25H2,1H3,(H,26,27,30)
InChIKeyJABXBQKWDYCDFF-UHFFFAOYSA-N
XLogP3.75
TPSA101.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-methyl-3-[4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-amine?
The IUPAC name of 1-[[2-methyl-3-[4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-amine (CID 76665796) is 1-[[2-methyl-3-[4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[[2-methyl-3-[4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-amine?
The canonical SMILES for 1-[[2-methyl-3-[4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-amine is Cc1nc2ccc(CN3CCC(N)C3)cn2c1-c1nc(-c2ccccc2)c(-c2ncn[nH]2)s1.
What is the InChIKey of 1-[[2-methyl-3-[4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-amine?
The InChIKey is JABXBQKWDYCDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8S/c1-15-21(32-12-16(7-8-19(32)28-15)11-31-10-9-18(25)13-31)24-29-20(17-5-3-2-4-6-17)22(33-24)23-26-14-27-30-23/h2-8,12,14,18H,9-11,13,25H2,1H3,(H,26,27,30).
What are the key properties of 1-[[2-methyl-3-[4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-amine?
1-[[2-methyl-3-[4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-amine has a molecular weight of 456.58 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methyl-3-[4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 76665796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).