(1R,9S)-N-methyl-6-oxo-11-pyrimidin-2-yl-N-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

C22H27N5O2S — CID 175643682

IUPAC(1R,9S)-N-methyl-6-oxo-11-pyrimidin-2-yl-N-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
SMILESCN(C(=O)c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2ncccn2)C1)C1CCSCC1
InChIInChI=1S/C22H27N5O2S/c1-25(17-5-9-30-10-6-17)20(28)18-3-4-19-16-11-15(13-27(19)21(18)29)12-26(14-16)22-23-7-2-8-24-22/h2-4,7-8,15-17H,5-6,9-14H2,1H3/t15-,16+/m0/s1
InChIKeyTYCZSZXTWMFNTK-JKSUJKDBSA-N
MW425.56 g/mol
LogP2.23
Rot. Bonds3

About (1R,9S)-N-methyl-6-oxo-11-pyrimidin-2-yl-N-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

(1R,9S)-N-methyl-6-oxo-11-pyrimidin-2-yl-N-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (PubChem CID 175643682) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is (1R,9S)-N-methyl-6-oxo-11-pyrimidin-2-yl-N-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.

Molecular Properties

Compound Name(1R,9S)-N-methyl-6-oxo-11-pyrimidin-2-yl-N-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
PubChem CID175643682
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name(1R,9S)-N-methyl-6-oxo-11-pyrimidin-2-yl-N-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
SMILESCN(C(=O)c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2ncccn2)C1)C1CCSCC1
InChIInChI=1S/C22H27N5O2S/c1-25(17-5-9-30-10-6-17)20(28)18-3-4-19-16-11-15(13-27(19)21(18)29)12-26(14-16)22-23-7-2-8-24-22/h2-4,7-8,15-17H,5-6,9-14H2,1H3/t15-,16+/m0/s1
InChIKeyTYCZSZXTWMFNTK-JKSUJKDBSA-N
XLogP2.23
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1R,9S)-N-(4-methoxycyclohexyl)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175644448
4-fluoro-N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide
CID 7142823
N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide
CID 11867193
(1R,9S)-N-(furan-3-ylmethyl)-N-methyl-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175642674
(1R,9S)-6-oxo-11-pyridin-2-yl-N-(2-pyridin-4-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175641576
(1R,9S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175643551
11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 5302799
(1S,9R)-11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 26370611
11-phosphanyl-5-prop-1-en-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 21363480
(1R,9S)-6-oxo-11-pyridazin-3-yl-N-(2-pyrrolidin-1-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175644990
5-(1-hydroxyethenyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 21363479
(1R,9S)-5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172658542

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-N-methyl-6-oxo-11-pyrimidin-2-yl-N-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The IUPAC name of (1R,9S)-N-methyl-6-oxo-11-pyrimidin-2-yl-N-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (CID 175643682) is (1R,9S)-N-methyl-6-oxo-11-pyrimidin-2-yl-N-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.
What is the SMILES notation for (1R,9S)-N-methyl-6-oxo-11-pyrimidin-2-yl-N-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The canonical SMILES for (1R,9S)-N-methyl-6-oxo-11-pyrimidin-2-yl-N-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is CN(C(=O)c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2ncccn2)C1)C1CCSCC1.
What is the InChIKey of (1R,9S)-N-methyl-6-oxo-11-pyrimidin-2-yl-N-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The InChIKey is TYCZSZXTWMFNTK-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-25(17-5-9-30-10-6-17)20(28)18-3-4-19-16-11-15(13-27(19)21(18)29)12-26(14-16)22-23-7-2-8-24-22/h2-4,7-8,15-17H,5-6,9-14H2,1H3/t15-,16+/m0/s1.
What are the key properties of (1R,9S)-N-methyl-6-oxo-11-pyrimidin-2-yl-N-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
(1R,9S)-N-methyl-6-oxo-11-pyrimidin-2-yl-N-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide has a molecular weight of 425.56 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-N-methyl-6-oxo-11-pyrimidin-2-yl-N-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is sourced from PubChem (CID 175643682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).