N-[2-(diethylamino)ethyl]-3-[(2R)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C22H31N9O — CID 97448692

IUPACN-[2-(diethylamino)ethyl]-3-[(2R)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCCN(CC)CCNC(=O)c1ccc2nnc([C@H]3CN(c4ncccn4)CCN3C)n2c1
InChIInChI=1S/C22H31N9O/c1-4-29(5-2)12-11-23-21(32)17-7-8-19-26-27-20(31(19)15-17)18-16-30(14-13-28(18)3)22-24-9-6-10-25-22/h6-10,15,18H,4-5,11-14,16H2,1-3H3,(H,23,32)/t18-/m1/s1
InChIKeyUIGCCBWAKWKBAJ-GOSISDBHSA-N
MW437.55 g/mol
LogP1.08
Rot. Bonds8

About N-[2-(diethylamino)ethyl]-3-[(2R)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

N-[2-(diethylamino)ethyl]-3-[(2R)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 97448692) has the molecular formula C22H31N9O and a molecular weight of 437.55 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-3-[(2R)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-3-[(2R)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID97448692
Molecular FormulaC22H31N9O
Molecular Weight437.55 g/mol
Exact Mass437.27
IUPAC NameN-[2-(diethylamino)ethyl]-3-[(2R)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCCN(CC)CCNC(=O)c1ccc2nnc([C@H]3CN(c4ncccn4)CCN3C)n2c1
InChIInChI=1S/C22H31N9O/c1-4-29(5-2)12-11-23-21(32)17-7-8-19-26-27-20(31(19)15-17)18-16-30(14-13-28(18)3)22-24-9-6-10-25-22/h6-10,15,18H,4-5,11-14,16H2,1-3H3,(H,23,32)/t18-/m1/s1
InChIKeyUIGCCBWAKWKBAJ-GOSISDBHSA-N
XLogP1.08
TPSA94.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-benzyl-3-[(2S)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 98776744
3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131654388
3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131657175
N-cyclobutyl-3-[(2R)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448670
3-[(2R)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448676
3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155851701
(4-methylpiperazin-1-yl)-[3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone
CID 131650706
N-(6-methyl-3-pyridinyl)-3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131651617
3-(1,4-dimethylpiperazin-2-yl)-N-(2-pyridin-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131638547
3-(1,4-dimethylpiperazin-2-yl)-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131646915
3-[4-(cyclopropylmethyl)-1-methylpiperazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134068892
3-[4-(cyclopropylmethyl)-1-methylpiperazin-2-yl]-N-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134068897

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-3-[(2R)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-3-[(2R)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 97448692) is N-[2-(diethylamino)ethyl]-3-[(2R)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-3-[(2R)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-3-[(2R)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is CCN(CC)CCNC(=O)c1ccc2nnc([C@H]3CN(c4ncccn4)CCN3C)n2c1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-3-[(2R)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is UIGCCBWAKWKBAJ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H31N9O/c1-4-29(5-2)12-11-23-21(32)17-7-8-19-26-27-20(31(19)15-17)18-16-30(14-13-28(18)3)22-24-9-6-10-25-22/h6-10,15,18H,4-5,11-14,16H2,1-3H3,(H,23,32)/t18-/m1/s1.
What are the key properties of N-[2-(diethylamino)ethyl]-3-[(2R)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
N-[2-(diethylamino)ethyl]-3-[(2R)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 437.55 g/mol, XLogP of 1.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-3-[(2R)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 97448692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).