(1R,9S)-11-(6-amino-5-chloropyrimidin-4-yl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H25ClN6O — CID 172671155

IUPAC(1R,9S)-11-(6-amino-5-chloropyrimidin-4-yl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESNc1ncnc(N2C[C@@H]3C[C@H](C2)c2ccc(CN4CCCC4)c(=O)n2C3)c1Cl
InChIInChI=1S/C20H25ClN6O/c21-17-18(22)23-12-24-19(17)26-8-13-7-15(11-26)16-4-3-14(20(28)27(16)9-13)10-25-5-1-2-6-25/h3-4,12-13,15H,1-2,5-11H2,(H2,22,23,24)/t13-,15+/m0/s1
InChIKeyMTJZDHFJACRMGN-DZGCQCFKSA-N
MW400.91 g/mol
LogP2.09
Rot. Bonds3

About (1R,9S)-11-(6-amino-5-chloropyrimidin-4-yl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(6-amino-5-chloropyrimidin-4-yl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172671155) has the molecular formula C20H25ClN6O and a molecular weight of 400.91 g/mol. Its IUPAC name is (1R,9S)-11-(6-amino-5-chloropyrimidin-4-yl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(6-amino-5-chloropyrimidin-4-yl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172671155
Molecular FormulaC20H25ClN6O
Molecular Weight400.91 g/mol
Exact Mass400.18
IUPAC Name(1R,9S)-11-(6-amino-5-chloropyrimidin-4-yl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESNc1ncnc(N2C[C@@H]3C[C@H](C2)c2ccc(CN4CCCC4)c(=O)n2C3)c1Cl
InChIInChI=1S/C20H25ClN6O/c21-17-18(22)23-12-24-19(17)26-8-13-7-15(11-26)16-4-3-14(20(28)27(16)9-13)10-25-5-1-2-6-25/h3-4,12-13,15H,1-2,5-11H2,(H2,22,23,24)/t13-,15+/m0/s1
InChIKeyMTJZDHFJACRMGN-DZGCQCFKSA-N
XLogP2.09
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,9S)-11-(6-amino-5-chloropyrimidin-4-yl)-5-(pyrrolidin-1-ylmethyl)-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)-11-(6-amino-5-chloropyrimidin-4-yl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(6-amino-5-chloropyrimidin-4-yl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172671155) is (1R,9S)-11-(6-amino-5-chloropyrimidin-4-yl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(6-amino-5-chloropyrimidin-4-yl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(6-amino-5-chloropyrimidin-4-yl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Nc1ncnc(N2C[C@@H]3C[C@H](C2)c2ccc(CN4CCCC4)c(=O)n2C3)c1Cl.
What is the InChIKey of (1R,9S)-11-(6-amino-5-chloropyrimidin-4-yl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is MTJZDHFJACRMGN-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H25ClN6O/c21-17-18(22)23-12-24-19(17)26-8-13-7-15(11-26)16-4-3-14(20(28)27(16)9-13)10-25-5-1-2-6-25/h3-4,12-13,15H,1-2,5-11H2,(H2,22,23,24)/t13-,15+/m0/s1.
What are the key properties of (1R,9S)-11-(6-amino-5-chloropyrimidin-4-yl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(6-amino-5-chloropyrimidin-4-yl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 400.91 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(6-amino-5-chloropyrimidin-4-yl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172671155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).