4-N-[3-(1-methylpyrazol-4-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

C15H23N7 — CID 56894490

IUPAC4-N-[3-(1-methylpyrazol-4-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCn1cc(CCCNc2nc(N)nc3c2CCNCC3)cn1
InChIInChI=1S/C15H23N7/c1-22-10-11(9-19-22)3-2-6-18-14-12-4-7-17-8-5-13(12)20-15(16)21-14/h9-10,17H,2-8H2,1H3,(H3,16,18,20,21)
InChIKeyCLOAHBKPZCCJGW-UHFFFAOYSA-N
MW301.40 g/mol
LogP0.53
Rot. Bonds5

About 4-N-[3-(1-methylpyrazol-4-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

4-N-[3-(1-methylpyrazol-4-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 56894490) has the molecular formula C15H23N7 and a molecular weight of 301.40 g/mol. Its IUPAC name is 4-N-[3-(1-methylpyrazol-4-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(1-methylpyrazol-4-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
PubChem CID56894490
Molecular FormulaC15H23N7
Molecular Weight301.40 g/mol
Exact Mass301.20
IUPAC Name4-N-[3-(1-methylpyrazol-4-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCn1cc(CCCNc2nc(N)nc3c2CCNCC3)cn1
InChIInChI=1S/C15H23N7/c1-22-10-11(9-19-22)3-2-6-18-14-12-4-7-17-8-5-13(12)20-15(16)21-14/h9-10,17H,2-8H2,1H3,(H3,16,18,20,21)
InChIKeyCLOAHBKPZCCJGW-UHFFFAOYSA-N
XLogP0.53
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-N-[3-(1-methylpyrazol-4-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine with MolForge

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Related Compounds

4-N-[(1-methylpyrazol-4-yl)methyl]-7-[[(3R)-oxolan-3-yl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 95868942
2-N,2-N-dimethyl-4-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3,5-triazine-2,4,6-triamine
CID 80853556
4-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]benzenesulfonamide;dihydrochloride
CID 154890990
6-methyl-2-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-2,3-diamine
CID 81131882
3-(1-methylpyrazol-4-yl)propan-1-amine
CID 47003365
N-[3-(1-methylpyrazol-4-yl)propyl]-3-propan-2-yloxypyrazin-2-amine
CID 133443195
6-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-2,3,6-triamine
CID 80680913
2-methyl-5-(1-methylpyrazol-4-yl)pentan-2-ol
CID 164967779
4-N-[2-(dimethylamino)-2-pyridin-2-ylethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
CID 171687034
5-chloro-2-[3-(1-methylpyrazol-4-yl)propylamino]benzonitrile
CID 133286162
5-methyl-2-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-2,3-diamine
CID 80681081
2-amino-N-[3-(1-methylpyrazol-4-yl)propyl]-6-propan-2-ylpyrimidine-4-carboxamide
CID 131925868

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(1-methylpyrazol-4-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-[3-(1-methylpyrazol-4-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (CID 56894490) is 4-N-[3-(1-methylpyrazol-4-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(1-methylpyrazol-4-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-[3-(1-methylpyrazol-4-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is Cn1cc(CCCNc2nc(N)nc3c2CCNCC3)cn1.
What is the InChIKey of 4-N-[3-(1-methylpyrazol-4-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is CLOAHBKPZCCJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7/c1-22-10-11(9-19-22)3-2-6-18-14-12-4-7-17-8-5-13(12)20-15(16)21-14/h9-10,17H,2-8H2,1H3,(H3,16,18,20,21).
What are the key properties of 4-N-[3-(1-methylpyrazol-4-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
4-N-[3-(1-methylpyrazol-4-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 301.40 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(1-methylpyrazol-4-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 56894490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).