2-chloro-N-(oxetan-3-yl)-4-[(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)amino]pyrimidine-5-carboxamide

C21H17ClN8O3S — CID 170969875

IUPAC2-chloro-N-(oxetan-3-yl)-4-[(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)amino]pyrimidine-5-carboxamide
SMILESO=C(NC1COC1)c1cnc(Cl)nc1Nc1cnc2c(ccc3sc4c(c32)NCCNC4=O)n1
InChIInChI=1S/C21H17ClN8O3S/c22-21-26-5-10(19(31)27-9-7-33-8-9)18(30-21)29-13-6-25-15-11(28-13)1-2-12-14(15)16-17(34-12)20(32)24-4-3-23-16/h1-2,5-6,9,23H,3-4,7-8H2,(H,24,32)(H,27,31)(H,26,28,29,30)
InChIKeySJJSSGLWLOQFNB-UHFFFAOYSA-N
MW496.94 g/mol
LogP2.32
Rot. Bonds4

About 2-chloro-N-(oxetan-3-yl)-4-[(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)amino]pyrimidine-5-carboxamide

2-chloro-N-(oxetan-3-yl)-4-[(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)amino]pyrimidine-5-carboxamide (PubChem CID 170969875) has the molecular formula C21H17ClN8O3S and a molecular weight of 496.94 g/mol. Its IUPAC name is 2-chloro-N-(oxetan-3-yl)-4-[(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(oxetan-3-yl)-4-[(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)amino]pyrimidine-5-carboxamide
PubChem CID170969875
Molecular FormulaC21H17ClN8O3S
Molecular Weight496.94 g/mol
Exact Mass496.08
IUPAC Name2-chloro-N-(oxetan-3-yl)-4-[(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)amino]pyrimidine-5-carboxamide
SMILESO=C(NC1COC1)c1cnc(Cl)nc1Nc1cnc2c(ccc3sc4c(c32)NCCNC4=O)n1
InChIInChI=1S/C21H17ClN8O3S/c22-21-26-5-10(19(31)27-9-7-33-8-9)18(30-21)29-13-6-25-15-11(28-13)1-2-12-14(15)16-17(34-12)20(32)24-4-3-23-16/h1-2,5-6,9,23H,3-4,7-8H2,(H,24,32)(H,27,31)(H,26,28,29,30)
InChIKeySJJSSGLWLOQFNB-UHFFFAOYSA-N
XLogP2.32
TPSA143.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.94
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-chloro-N-(oxetan-3-yl)-4-[(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)amino]pyrimidine-5-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

2-chloro-4-[[(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]amino]-N-(oxetan-3-yl)pyrimidine-5-carboxamide
CID 118936952
5-[[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]amino]-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
CID 170969787
5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one;molecular hydrogen
CID 170969564
ethyl 4-[[(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]amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 118943830
4-chloro-N-(oxetan-3-yl)pyridine-3-carboxamide
CID 81232941
(15R)-5-[2-chloro-5-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
CID 170969926
5-[(2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)oxy]-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
CID 172576537
5-(2-methylpyrimidin-4-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 171542077
(15R)-5-[2-chloro-5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
CID 170969728
(15R)-5-[(6-chloro-2-ethoxypyrimidin-4-yl)amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 138525201
(15R)-5-[2-chloro-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
CID 170969557
(15S)-5-[[6-fluoro-2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 142431444

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(oxetan-3-yl)-4-[(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-chloro-N-(oxetan-3-yl)-4-[(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)amino]pyrimidine-5-carboxamide (CID 170969875) is 2-chloro-N-(oxetan-3-yl)-4-[(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-chloro-N-(oxetan-3-yl)-4-[(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-chloro-N-(oxetan-3-yl)-4-[(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)amino]pyrimidine-5-carboxamide is O=C(NC1COC1)c1cnc(Cl)nc1Nc1cnc2c(ccc3sc4c(c32)NCCNC4=O)n1.
What is the InChIKey of 2-chloro-N-(oxetan-3-yl)-4-[(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is SJJSSGLWLOQFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN8O3S/c22-21-26-5-10(19(31)27-9-7-33-8-9)18(30-21)29-13-6-25-15-11(28-13)1-2-12-14(15)16-17(34-12)20(32)24-4-3-23-16/h1-2,5-6,9,23H,3-4,7-8H2,(H,24,32)(H,27,31)(H,26,28,29,30).
What are the key properties of 2-chloro-N-(oxetan-3-yl)-4-[(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)amino]pyrimidine-5-carboxamide?
2-chloro-N-(oxetan-3-yl)-4-[(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 496.94 g/mol, XLogP of 2.32, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(oxetan-3-yl)-4-[(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 170969875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).