N-methyl-2-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine

C18H28N8 — CID 70707182

IUPACN-methyl-2-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESCNc1ccnc(N2CCC(c3nnc(CN4CCCC4)n3C)CC2)n1
InChIInChI=1S/C18H28N8/c1-19-15-5-8-20-18(21-15)26-11-6-14(7-12-26)17-23-22-16(24(17)2)13-25-9-3-4-10-25/h5,8,14H,3-4,6-7,9-13H2,1-2H3,(H,19,20,21)
InChIKeyPKJQCWIEDOOEIE-UHFFFAOYSA-N
MW356.48 g/mol
LogP1.63
Rot. Bonds5

About N-methyl-2-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine

N-methyl-2-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine (PubChem CID 70707182) has the molecular formula C18H28N8 and a molecular weight of 356.48 g/mol. Its IUPAC name is N-methyl-2-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-2-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine
PubChem CID70707182
Molecular FormulaC18H28N8
Molecular Weight356.48 g/mol
Exact Mass356.24
IUPAC NameN-methyl-2-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESCNc1ccnc(N2CCC(c3nnc(CN4CCCC4)n3C)CC2)n1
InChIInChI=1S/C18H28N8/c1-19-15-5-8-20-18(21-15)26-11-6-14(7-12-26)17-23-22-16(24(17)2)13-25-9-3-4-10-25/h5,8,14H,3-4,6-7,9-13H2,1-2H3,(H,19,20,21)
InChIKeyPKJQCWIEDOOEIE-UHFFFAOYSA-N
XLogP1.63
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-methyl-2-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

2-[4-(4-Methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-pyrazol-1-ylpyrazine
CID 56815169
2-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidin-4-amine
CID 70707320
2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N-methylpyrimidin-4-amine
CID 70734973
1-(4-ethyl-5-{1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine
CID 70739864
1-[4-cyclopropyl-5-(1-pyrimidin-2-ylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
CID 70745589
2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
CID 70779369
2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-4-pyrimidinamine
CID 70784308
2-(3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidine
CID 72842564
6-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)pyrimidin-4-amine
CID 72844111
2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
CID 72858931
2-methyl-4-(3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidine
CID 72859735
6-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)-4-pyrimidinamine
CID 72873331

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine?
The IUPAC name of N-methyl-2-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine (CID 70707182) is N-methyl-2-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-2-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-methyl-2-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine is CNc1ccnc(N2CCC(c3nnc(CN4CCCC4)n3C)CC2)n1.
What is the InChIKey of N-methyl-2-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine?
The InChIKey is PKJQCWIEDOOEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N8/c1-19-15-5-8-20-18(21-15)26-11-6-14(7-12-26)17-23-22-16(24(17)2)13-25-9-3-4-10-25/h5,8,14H,3-4,6-7,9-13H2,1-2H3,(H,19,20,21).
What are the key properties of N-methyl-2-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine?
N-methyl-2-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 356.48 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 70707182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).