methyl 6-amino-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate

C18H25N7O2 — CID 146041224

IUPACmethyl 6-amino-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(N)nc(N2CCC(c3nnc4n3CCCCC4)CC2)n1
InChIInChI=1S/C18H25N7O2/c1-27-17(26)13-11-14(19)21-18(20-13)24-9-6-12(7-10-24)16-23-22-15-5-3-2-4-8-25(15)16/h11-12H,2-10H2,1H3,(H2,19,20,21)
InChIKeyMKKZQIFAHFRREK-UHFFFAOYSA-N
MW371.45 g/mol
LogP1.55
Rot. Bonds3

About methyl 6-amino-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate

methyl 6-amino-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate (PubChem CID 146041224) has the molecular formula C18H25N7O2 and a molecular weight of 371.45 g/mol. Its IUPAC name is methyl 6-amino-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate
PubChem CID146041224
Molecular FormulaC18H25N7O2
Molecular Weight371.45 g/mol
Exact Mass371.21
IUPAC Namemethyl 6-amino-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(N)nc(N2CCC(c3nnc4n3CCCCC4)CC2)n1
InChIInChI=1S/C18H25N7O2/c1-27-17(26)13-11-14(19)21-18(20-13)24-9-6-12(7-10-24)16-23-22-15-5-3-2-4-8-25(15)16/h11-12H,2-10H2,1H3,(H2,19,20,21)
InChIKeyMKKZQIFAHFRREK-UHFFFAOYSA-N
XLogP1.55
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 6-amino-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-amino-2-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidine-4-carboxylate
CID 146045344
3-[1-(5-fluoro-4-methoxypyrimidin-2-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 137337042
(4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 92595107
[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 92594074
methyl 2-methoxy-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridine-3-carboxylate
CID 133489015
methyl 2-(4-aminopiperidin-1-yl)-6-methylpyrimidine-4-carboxylate
CID 69357108
5,6-dimethyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 70711804
methyl 6-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxylate
CID 87349798
tert-butyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexane-1-carboxylate
CID 167945088
1-[(3S,6R)-3-amino-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]azepan-1-yl]ethanone
CID 165420589
6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 72935265
2-methyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,2,4-triazol-3-one
CID 162626095

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate (CID 146041224) is methyl 6-amino-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate is COC(=O)c1cc(N)nc(N2CCC(c3nnc4n3CCCCC4)CC2)n1.
What is the InChIKey of methyl 6-amino-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate?
The InChIKey is MKKZQIFAHFRREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O2/c1-27-17(26)13-11-14(19)21-18(20-13)24-9-6-12(7-10-24)16-23-22-15-5-3-2-4-8-25(15)16/h11-12H,2-10H2,1H3,(H2,19,20,21).
What are the key properties of methyl 6-amino-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate?
methyl 6-amino-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate has a molecular weight of 371.45 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 146041224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).