N-methyl-4-[3-[(1-propan-2-ylcyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine;2-methyltriazole

C21H27N9 — CID 144880494

IUPACN-methyl-4-[3-[(1-propan-2-ylcyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine;2-methyltriazole
SMILESCNc1nccc(-c2ccn3c(CC4(C(C)C)CC4)nnc3c2)n1.Cn1nccn1
InChIInChI=1S/C18H22N6.C3H5N3/c1-12(2)18(6-7-18)11-16-23-22-15-10-13(5-9-24(15)16)14-4-8-20-17(19-3)21-14;1-6-4-2-3-5-6/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,19,20,21);2-3H,1H3
InChIKeyKRWVUKKDIVVSRM-UHFFFAOYSA-N
MW405.51 g/mol
LogP3.02
Rot. Bonds5

About N-methyl-4-[3-[(1-propan-2-ylcyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine;2-methyltriazole

N-methyl-4-[3-[(1-propan-2-ylcyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine;2-methyltriazole (PubChem CID 144880494) has the molecular formula C21H27N9 and a molecular weight of 405.51 g/mol. Its IUPAC name is N-methyl-4-[3-[(1-propan-2-ylcyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine;2-methyltriazole.

Molecular Properties

Compound NameN-methyl-4-[3-[(1-propan-2-ylcyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine;2-methyltriazole
PubChem CID144880494
Molecular FormulaC21H27N9
Molecular Weight405.51 g/mol
Exact Mass405.24
IUPAC NameN-methyl-4-[3-[(1-propan-2-ylcyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine;2-methyltriazole
SMILESCNc1nccc(-c2ccn3c(CC4(C(C)C)CC4)nnc3c2)n1.Cn1nccn1
InChIInChI=1S/C18H22N6.C3H5N3/c1-12(2)18(6-7-18)11-16-23-22-15-10-13(5-9-24(15)16)14-4-8-20-17(19-3)21-14;1-6-4-2-3-5-6/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,19,20,21);2-3H,1H3
InChIKeyKRWVUKKDIVVSRM-UHFFFAOYSA-N
XLogP3.02
TPSA98.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[3-[(1-propan-2-ylcyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine;2-methyltriazole?
The IUPAC name of N-methyl-4-[3-[(1-propan-2-ylcyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine;2-methyltriazole (CID 144880494) is N-methyl-4-[3-[(1-propan-2-ylcyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine;2-methyltriazole.
What is the SMILES notation for N-methyl-4-[3-[(1-propan-2-ylcyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine;2-methyltriazole?
The canonical SMILES for N-methyl-4-[3-[(1-propan-2-ylcyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine;2-methyltriazole is CNc1nccc(-c2ccn3c(CC4(C(C)C)CC4)nnc3c2)n1.Cn1nccn1.
What is the InChIKey of N-methyl-4-[3-[(1-propan-2-ylcyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine;2-methyltriazole?
The InChIKey is KRWVUKKDIVVSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6.C3H5N3/c1-12(2)18(6-7-18)11-16-23-22-15-10-13(5-9-24(15)16)14-4-8-20-17(19-3)21-14;1-6-4-2-3-5-6/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,19,20,21);2-3H,1H3.
What are the key properties of N-methyl-4-[3-[(1-propan-2-ylcyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine;2-methyltriazole?
N-methyl-4-[3-[(1-propan-2-ylcyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine;2-methyltriazole has a molecular weight of 405.51 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[3-[(1-propan-2-ylcyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine;2-methyltriazole is sourced from PubChem (CID 144880494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).