1-[(2S)-2-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidin-1-yl]ethanone

C19H27N5O2 — CID 56885287

IUPAC1-[(2S)-2-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1C(=O)N1CCc2nc(C)nc(NC3CC3)c2CC1
InChIInChI=1S/C19H27N5O2/c1-12-20-16-8-11-23(19(26)17-4-3-9-24(17)13(2)25)10-7-15(16)18(21-12)22-14-5-6-14/h14,17H,3-11H2,1-2H3,(H,20,21,22)/t17-/m0/s1
InChIKeyJPVXHBPOBWERPM-KRWDZBQOSA-N
MW357.46 g/mol
LogP1.30
Rot. Bonds3

About 1-[(2S)-2-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidin-1-yl]ethanone

1-[(2S)-2-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidin-1-yl]ethanone (PubChem CID 56885287) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 1-[(2S)-2-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidin-1-yl]ethanone
PubChem CID56885287
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name1-[(2S)-2-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1C(=O)N1CCc2nc(C)nc(NC3CC3)c2CC1
InChIInChI=1S/C19H27N5O2/c1-12-20-16-8-11-23(19(26)17-4-3-9-24(17)13(2)25)10-7-15(16)18(21-12)22-14-5-6-14/h14,17H,3-11H2,1-2H3,(H,20,21,22)/t17-/m0/s1
InChIKeyJPVXHBPOBWERPM-KRWDZBQOSA-N
XLogP1.30
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidin-1-yl]ethanone (CID 56885287) is 1-[(2S)-2-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@H]1C(=O)N1CCc2nc(C)nc(NC3CC3)c2CC1.
What is the InChIKey of 1-[(2S)-2-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidin-1-yl]ethanone?
The InChIKey is JPVXHBPOBWERPM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-12-20-16-8-11-23(19(26)17-4-3-9-24(17)13(2)25)10-7-15(16)18(21-12)22-14-5-6-14/h14,17H,3-11H2,1-2H3,(H,20,21,22)/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidin-1-yl]ethanone?
1-[(2S)-2-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidin-1-yl]ethanone has a molecular weight of 357.46 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 56885287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).