4-[[(15R)-15-ethynyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-1,2-dimethyl-2H-pyrimidine-5-carbonitrile

C23H19N7OS — CID 163648395

IUPAC4-[[(15R)-15-ethynyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-1,2-dimethyl-2H-pyrimidine-5-carbonitrile
SMILESC#C[C@@H]1CNc2c(sc3ccc4nc(NC5=NC(C)N(C)C=C5C#N)ccc4c23)C(=O)N1
InChIInChI=1S/C23H19N7OS/c1-4-14-10-25-20-19-15-5-8-18(29-22-13(9-24)11-30(3)12(2)26-22)28-16(15)6-7-17(19)32-21(20)23(31)27-14/h1,5-8,11-12,14,25H,10H2,2-3H3,(H,27,31)(H,26,28,29)/t12?,14-/m1/s1
InChIKeyIKEBVPSXIFCMIN-TYZXPVIJSA-N
MW441.52 g/mol
LogP3.12
Rot. Bonds1

About 4-[[(15R)-15-ethynyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-1,2-dimethyl-2H-pyrimidine-5-carbonitrile

4-[[(15R)-15-ethynyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-1,2-dimethyl-2H-pyrimidine-5-carbonitrile (PubChem CID 163648395) has the molecular formula C23H19N7OS and a molecular weight of 441.52 g/mol. Its IUPAC name is 4-[[(15R)-15-ethynyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-1,2-dimethyl-2H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(15R)-15-ethynyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-1,2-dimethyl-2H-pyrimidine-5-carbonitrile
PubChem CID163648395
Molecular FormulaC23H19N7OS
Molecular Weight441.52 g/mol
Exact Mass441.14
IUPAC Name4-[[(15R)-15-ethynyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-1,2-dimethyl-2H-pyrimidine-5-carbonitrile
SMILESC#C[C@@H]1CNc2c(sc3ccc4nc(NC5=NC(C)N(C)C=C5C#N)ccc4c23)C(=O)N1
InChIInChI=1S/C23H19N7OS/c1-4-14-10-25-20-19-15-5-8-18(29-22-13(9-24)11-30(3)12(2)26-22)28-16(15)6-7-17(19)32-21(20)23(31)27-14/h1,5-8,11-12,14,25H,10H2,2-3H3,(H,27,31)(H,26,28,29)/t12?,14-/m1/s1
InChIKeyIKEBVPSXIFCMIN-TYZXPVIJSA-N
XLogP3.12
TPSA105.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[(15R)-15-ethynyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-1,2-dimethyl-2H-pyrimidine-5-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

PF-3644022
CID 44631903
(R)-10-Methyl-3-phenyl-9,10,11,12-tetrahydro-7-thia-4,9,12-triaza-naphtho[1,2-a]azulen-8-one
CID 45271845
(R)-10-Methyl-3-pyridin-3-yl-9,10,11,12-tetrahydro-7-thia-4,9,12-triaza-naphtho[1,2-a]azulen-8-one
CID 45267583
(R)-10-Methyl-3-pyrimidin-5-yl-9,10,11,12-tetrahydro-7-thia-4,9,12-triaza-naphtho[1,2-a]azulen-8-one
CID 45270159
(R)-10-Methyl-3-pyridin-4-yl-9,10,11,12-tetrahydro-7-thia-4,9,12-triaza-naphtho[1,2-a]azulen-8-one
CID 45271846
(R)-3-(2-Fluoro-phenyl)-10-methyl-9,10,11,12-tetrahydro-7-thia-4,9,12-triaza-naphtho[1,2-a]azulen-8-one
CID 45271854
(R)-10-Methyl-3-(4-methyl-pyridin-3-yl)-9,10,11,12-tetrahydro-7-thia-4,9,12-triaza-naphtho[1,2-a]azulen-8-one
CID 45271859
(R)-10-Methyl-3-o-tolyl-9,10,11,12-tetrahydro-7-thia-4,9,12-triaza-naphtho[1,2-a]azulen-8-one
CID 45272713
US9790235, Number I-1
CID 117611199
N-[2-fluoro-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide
CID 117611320
US9790235, Number I-6
CID 118936806
US9790235, Number I-3
CID 118936817

Frequently Asked Questions

What is the IUPAC name of 4-[[(15R)-15-ethynyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-1,2-dimethyl-2H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(15R)-15-ethynyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-1,2-dimethyl-2H-pyrimidine-5-carbonitrile (CID 163648395) is 4-[[(15R)-15-ethynyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-1,2-dimethyl-2H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(15R)-15-ethynyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-1,2-dimethyl-2H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(15R)-15-ethynyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-1,2-dimethyl-2H-pyrimidine-5-carbonitrile is C#C[C@@H]1CNc2c(sc3ccc4nc(NC5=NC(C)N(C)C=C5C#N)ccc4c23)C(=O)N1.
What is the InChIKey of 4-[[(15R)-15-ethynyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-1,2-dimethyl-2H-pyrimidine-5-carbonitrile?
The InChIKey is IKEBVPSXIFCMIN-TYZXPVIJSA-N. The full InChI is InChI=1S/C23H19N7OS/c1-4-14-10-25-20-19-15-5-8-18(29-22-13(9-24)11-30(3)12(2)26-22)28-16(15)6-7-17(19)32-21(20)23(31)27-14/h1,5-8,11-12,14,25H,10H2,2-3H3,(H,27,31)(H,26,28,29)/t12?,14-/m1/s1.
What are the key properties of 4-[[(15R)-15-ethynyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-1,2-dimethyl-2H-pyrimidine-5-carbonitrile?
4-[[(15R)-15-ethynyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-1,2-dimethyl-2H-pyrimidine-5-carbonitrile has a molecular weight of 441.52 g/mol, XLogP of 3.12, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(15R)-15-ethynyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-1,2-dimethyl-2H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 163648395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).