(15S)-5-[[4-chloro-6-(2-methoxyethoxy)pyrimidin-2-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

C22H21ClN6O3S — CID 142431414

IUPAC(15S)-5-[[4-chloro-6-(2-methoxyethoxy)pyrimidin-2-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
SMILESCOCCOc1cc(Cl)nc(Nc2ccc3c(ccc4sc5c(c43)NC[C@H](C)NC5=O)n2)n1
InChIInChI=1S/C22H21ClN6O3S/c1-11-10-24-19-18-12-3-6-16(26-13(12)4-5-14(18)33-20(19)21(30)25-11)28-22-27-15(23)9-17(29-22)32-8-7-31-2/h3-6,9,11,24H,7-8,10H2,1-2H3,(H,25,30)(H,26,27,28,29)/t11-/m0/s1
InChIKeyAPTIJGYCIBCMCO-NSHDSACASA-N
MW484.97 g/mol
LogP4.21
Rot. Bonds6

About (15S)-5-[[4-chloro-6-(2-methoxyethoxy)pyrimidin-2-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

(15S)-5-[[4-chloro-6-(2-methoxyethoxy)pyrimidin-2-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 (PubChem CID 142431414) has the molecular formula C22H21ClN6O3S and a molecular weight of 484.97 g/mol. Its IUPAC name is (15S)-5-[[4-chloro-6-(2-methoxyethoxy)pyrimidin-2-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.

Molecular Properties

Compound Name(15S)-5-[[4-chloro-6-(2-methoxyethoxy)pyrimidin-2-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
PubChem CID142431414
Molecular FormulaC22H21ClN6O3S
Molecular Weight484.97 g/mol
Exact Mass484.11
IUPAC Name(15S)-5-[[4-chloro-6-(2-methoxyethoxy)pyrimidin-2-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
SMILESCOCCOc1cc(Cl)nc(Nc2ccc3c(ccc4sc5c(c43)NC[C@H](C)NC5=O)n2)n1
InChIInChI=1S/C22H21ClN6O3S/c1-11-10-24-19-18-12-3-6-16(26-13(12)4-5-14(18)33-20(19)21(30)25-11)28-22-27-15(23)9-17(29-22)32-8-7-31-2/h3-6,9,11,24H,7-8,10H2,1-2H3,(H,25,30)(H,26,27,28,29)/t11-/m0/s1
InChIKeyAPTIJGYCIBCMCO-NSHDSACASA-N
XLogP4.21
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.97
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (15S)-5-[[4-chloro-6-(2-methoxyethoxy)pyrimidin-2-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S)-5-[[4-chloro-6-(2-methoxyethoxy)pyrimidin-2-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?
The IUPAC name of (15S)-5-[[4-chloro-6-(2-methoxyethoxy)pyrimidin-2-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 142431414) is (15S)-5-[[4-chloro-6-(2-methoxyethoxy)pyrimidin-2-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.
What is the SMILES notation for (15S)-5-[[4-chloro-6-(2-methoxyethoxy)pyrimidin-2-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?
The canonical SMILES for (15S)-5-[[4-chloro-6-(2-methoxyethoxy)pyrimidin-2-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 is COCCOc1cc(Cl)nc(Nc2ccc3c(ccc4sc5c(c43)NC[C@H](C)NC5=O)n2)n1.
What is the InChIKey of (15S)-5-[[4-chloro-6-(2-methoxyethoxy)pyrimidin-2-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?
The InChIKey is APTIJGYCIBCMCO-NSHDSACASA-N. The full InChI is InChI=1S/C22H21ClN6O3S/c1-11-10-24-19-18-12-3-6-16(26-13(12)4-5-14(18)33-20(19)21(30)25-11)28-22-27-15(23)9-17(29-22)32-8-7-31-2/h3-6,9,11,24H,7-8,10H2,1-2H3,(H,25,30)(H,26,27,28,29)/t11-/m0/s1.
What are the key properties of (15S)-5-[[4-chloro-6-(2-methoxyethoxy)pyrimidin-2-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?
(15S)-5-[[4-chloro-6-(2-methoxyethoxy)pyrimidin-2-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 has a molecular weight of 484.97 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-5-[[4-chloro-6-(2-methoxyethoxy)pyrimidin-2-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 is sourced from PubChem (CID 142431414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).