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

C21H18ClN7O2S — CID 172576537

IUPAC5-[(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
SMILESCC1CNc2c(sc3ccc4nc(Oc5nc(Cl)nc6c5CNCC6)cnc4c23)C(=O)N1
InChIInChI=1S/C21H18ClN7O2S/c1-9-6-24-17-15-13(32-18(17)19(30)26-9)3-2-12-16(15)25-8-14(27-12)31-20-10-7-23-5-4-11(10)28-21(22)29-20/h2-3,8-9,23-24H,4-7H2,1H3,(H,26,30)
InChIKeyRTQDJJNOZQPNPW-UHFFFAOYSA-N
MW467.94 g/mol
LogP3.27
Rot. Bonds2

About 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

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 (PubChem CID 172576537) has the molecular formula C21H18ClN7O2S and a molecular weight of 467.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID172576537
Molecular FormulaC21H18ClN7O2S
Molecular Weight467.94 g/mol
Exact Mass467.09
IUPAC Name5-[(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
SMILESCC1CNc2c(sc3ccc4nc(Oc5nc(Cl)nc6c5CNCC6)cnc4c23)C(=O)N1
InChIInChI=1S/C21H18ClN7O2S/c1-9-6-24-17-15-13(32-18(17)19(30)26-9)3-2-12-16(15)25-8-14(27-12)31-20-10-7-23-5-4-11(10)28-21(22)29-20/h2-3,8-9,23-24H,4-7H2,1H3,(H,26,30)
InChIKeyRTQDJJNOZQPNPW-UHFFFAOYSA-N
XLogP3.27
TPSA113.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.94
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CNc2c(sc3ccc4nc(Oc5nc(Cl)nc6c5CNCC6)cnc4c23)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is RTQDJJNOZQPNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN7O2S/c1-9-6-24-17-15-13(32-18(17)19(30)26-9)3-2-12-16(15)25-8-14(27-12)31-20-10-7-23-5-4-11(10)28-21(22)29-20/h2-3,8-9,23-24H,4-7H2,1H3,(H,26,30).
What are the key properties of 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?
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 has a molecular weight of 467.94 g/mol, XLogP of 3.27, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172576537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).