(1R,9S)-4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H25N5O — CID 166613524

IUPAC(1R,9S)-4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1cc(-c2cc3n(c(=O)c2)C[C@@H]2CNC[C@H]3C2)nc(N2CCCC2)n1
InChIInChI=1S/C20H25N5O/c1-13-6-17(23-20(22-13)24-4-2-3-5-24)15-8-18-16-7-14(10-21-11-16)12-25(18)19(26)9-15/h6,8-9,14,16,21H,2-5,7,10-12H2,1H3/t14-,16+/m0/s1
InChIKeyDJBUKGPBADMUDS-GOEBONIOSA-N
MW351.45 g/mol
LogP1.92
Rot. Bonds2

About (1R,9S)-4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 166613524) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is (1R,9S)-4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID166613524
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name(1R,9S)-4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1cc(-c2cc3n(c(=O)c2)C[C@@H]2CNC[C@H]3C2)nc(N2CCCC2)n1
InChIInChI=1S/C20H25N5O/c1-13-6-17(23-20(22-13)24-4-2-3-5-24)15-8-18-16-7-14(10-21-11-16)12-25(18)19(26)9-15/h6,8-9,14,16,21H,2-5,7,10-12H2,1H3/t14-,16+/m0/s1
InChIKeyDJBUKGPBADMUDS-GOEBONIOSA-N
XLogP1.92
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 166613524) is (1R,9S)-4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1cc(-c2cc3n(c(=O)c2)C[C@@H]2CNC[C@H]3C2)nc(N2CCCC2)n1.
What is the InChIKey of (1R,9S)-4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is DJBUKGPBADMUDS-GOEBONIOSA-N. The full InChI is InChI=1S/C20H25N5O/c1-13-6-17(23-20(22-13)24-4-2-3-5-24)15-8-18-16-7-14(10-21-11-16)12-25(18)19(26)9-15/h6,8-9,14,16,21H,2-5,7,10-12H2,1H3/t14-,16+/m0/s1.
What are the key properties of (1R,9S)-4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 351.45 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 166613524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).