(15S)-5-[2-chloro-5-[(4-hydroxypiperidin-1-yl)methyl]pyrimidin-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

C25H25ClN6O3S — CID 142431412

IUPAC(15S)-5-[2-chloro-5-[(4-hydroxypiperidin-1-yl)methyl]pyrimidin-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)ncc5CN5CCC(O)CC5)ccc4c23)C(=O)N1
InChIInChI=1S/C25H25ClN6O3S/c1-13-10-27-21-20-16-2-5-19(30-17(16)3-4-18(20)36-22(21)23(34)29-13)35-24-14(11-28-25(26)31-24)12-32-8-6-15(33)7-9-32/h2-5,11,13,15,27,33H,6-10,12H2,1H3,(H,29,34)/t13-/m0/s1
InChIKeyHVERKHCNHSHVFH-ZDUSSCGKSA-N
MW525.03 g/mol
LogP4.19
Rot. Bonds4

About (15S)-5-[2-chloro-5-[(4-hydroxypiperidin-1-yl)methyl]pyrimidin-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

(15S)-5-[2-chloro-5-[(4-hydroxypiperidin-1-yl)methyl]pyrimidin-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 142431412) has the molecular formula C25H25ClN6O3S and a molecular weight of 525.03 g/mol. Its IUPAC name is (15S)-5-[2-chloro-5-[(4-hydroxypiperidin-1-yl)methyl]pyrimidin-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(15S)-5-[2-chloro-5-[(4-hydroxypiperidin-1-yl)methyl]pyrimidin-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 CID142431412
Molecular FormulaC25H25ClN6O3S
Molecular Weight525.03 g/mol
Exact Mass524.14
IUPAC Name(15S)-5-[2-chloro-5-[(4-hydroxypiperidin-1-yl)methyl]pyrimidin-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)ncc5CN5CCC(O)CC5)ccc4c23)C(=O)N1
InChIInChI=1S/C25H25ClN6O3S/c1-13-10-27-21-20-16-2-5-19(30-17(16)3-4-18(20)36-22(21)23(34)29-13)35-24-14(11-28-25(26)31-24)12-32-8-6-15(33)7-9-32/h2-5,11,13,15,27,33H,6-10,12H2,1H3,(H,29,34)/t13-/m0/s1
InChIKeyHVERKHCNHSHVFH-ZDUSSCGKSA-N
XLogP4.19
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.03
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (15S)-5-[2-chloro-5-[(4-hydroxypiperidin-1-yl)methyl]pyrimidin-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 (15S)-5-[2-chloro-5-[(4-hydroxypiperidin-1-yl)methyl]pyrimidin-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 (15S)-5-[2-chloro-5-[(4-hydroxypiperidin-1-yl)methyl]pyrimidin-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 142431412) is (15S)-5-[2-chloro-5-[(4-hydroxypiperidin-1-yl)methyl]pyrimidin-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 (15S)-5-[2-chloro-5-[(4-hydroxypiperidin-1-yl)methyl]pyrimidin-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 (15S)-5-[2-chloro-5-[(4-hydroxypiperidin-1-yl)methyl]pyrimidin-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)ncc5CN5CCC(O)CC5)ccc4c23)C(=O)N1.
What is the InChIKey of (15S)-5-[2-chloro-5-[(4-hydroxypiperidin-1-yl)methyl]pyrimidin-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 HVERKHCNHSHVFH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H25ClN6O3S/c1-13-10-27-21-20-16-2-5-19(30-17(16)3-4-18(20)36-22(21)23(34)29-13)35-24-14(11-28-25(26)31-24)12-32-8-6-15(33)7-9-32/h2-5,11,13,15,27,33H,6-10,12H2,1H3,(H,29,34)/t13-/m0/s1.
What are the key properties of (15S)-5-[2-chloro-5-[(4-hydroxypiperidin-1-yl)methyl]pyrimidin-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?
(15S)-5-[2-chloro-5-[(4-hydroxypiperidin-1-yl)methyl]pyrimidin-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 525.03 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-5-[2-chloro-5-[(4-hydroxypiperidin-1-yl)methyl]pyrimidin-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 142431412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).