(15R)-5-[5-[(tert-butylamino)methyl]-2-chloropyrimidin-4-yl]oxy-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

C24H25ClN6O2S — CID 118936986

IUPAC(15R)-5-[5-[(tert-butylamino)methyl]-2-chloropyrimidin-4-yl]oxy-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
SMILESC[C@@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)ncc5CNC(C)(C)C)ccc4c23)C(=O)N1
InChIInChI=1S/C24H25ClN6O2S/c1-12-9-26-19-18-14-5-8-17(30-15(14)6-7-16(18)34-20(19)21(32)29-12)33-22-13(10-27-23(25)31-22)11-28-24(2,3)4/h5-8,10,12,26,28H,9,11H2,1-4H3,(H,29,32)/t12-/m1/s1
InChIKeyMTQHOWKZZNFZGT-GFCCVEGCSA-N
MW497.02 g/mol
LogP5.12
Rot. Bonds4

About (15R)-5-[5-[(tert-butylamino)methyl]-2-chloropyrimidin-4-yl]oxy-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

(15R)-5-[5-[(tert-butylamino)methyl]-2-chloropyrimidin-4-yl]oxy-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 118936986) has the molecular formula C24H25ClN6O2S and a molecular weight of 497.02 g/mol. Its IUPAC name is (15R)-5-[5-[(tert-butylamino)methyl]-2-chloropyrimidin-4-yl]oxy-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(15R)-5-[5-[(tert-butylamino)methyl]-2-chloropyrimidin-4-yl]oxy-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 CID118936986
Molecular FormulaC24H25ClN6O2S
Molecular Weight497.02 g/mol
Exact Mass496.14
IUPAC Name(15R)-5-[5-[(tert-butylamino)methyl]-2-chloropyrimidin-4-yl]oxy-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
SMILESC[C@@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)ncc5CNC(C)(C)C)ccc4c23)C(=O)N1
InChIInChI=1S/C24H25ClN6O2S/c1-12-9-26-19-18-14-5-8-17(30-15(14)6-7-16(18)34-20(19)21(32)29-12)33-22-13(10-27-23(25)31-22)11-28-24(2,3)4/h5-8,10,12,26,28H,9,11H2,1-4H3,(H,29,32)/t12-/m1/s1
InChIKeyMTQHOWKZZNFZGT-GFCCVEGCSA-N
XLogP5.12
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.02
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (15R)-5-[5-[(tert-butylamino)methyl]-2-chloropyrimidin-4-yl]oxy-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 (15R)-5-[5-[(tert-butylamino)methyl]-2-chloropyrimidin-4-yl]oxy-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 (15R)-5-[5-[(tert-butylamino)methyl]-2-chloropyrimidin-4-yl]oxy-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 118936986) is (15R)-5-[5-[(tert-butylamino)methyl]-2-chloropyrimidin-4-yl]oxy-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 (15R)-5-[5-[(tert-butylamino)methyl]-2-chloropyrimidin-4-yl]oxy-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 (15R)-5-[5-[(tert-butylamino)methyl]-2-chloropyrimidin-4-yl]oxy-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 C[C@@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)ncc5CNC(C)(C)C)ccc4c23)C(=O)N1.
What is the InChIKey of (15R)-5-[5-[(tert-butylamino)methyl]-2-chloropyrimidin-4-yl]oxy-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 MTQHOWKZZNFZGT-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H25ClN6O2S/c1-12-9-26-19-18-14-5-8-17(30-15(14)6-7-16(18)34-20(19)21(32)29-12)33-22-13(10-27-23(25)31-22)11-28-24(2,3)4/h5-8,10,12,26,28H,9,11H2,1-4H3,(H,29,32)/t12-/m1/s1.
What are the key properties of (15R)-5-[5-[(tert-butylamino)methyl]-2-chloropyrimidin-4-yl]oxy-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?
(15R)-5-[5-[(tert-butylamino)methyl]-2-chloropyrimidin-4-yl]oxy-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 497.02 g/mol, XLogP of 5.12, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-5-[5-[(tert-butylamino)methyl]-2-chloropyrimidin-4-yl]oxy-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 118936986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).