8-benzylsulfanyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-N-(pyridin-3-ylmethyl)pyrimido[5,4-d]pyrimidin-2-amine

C24H25N7OS2 — CID 13043468

IUPAC8-benzylsulfanyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-N-(pyridin-3-ylmethyl)pyrimido[5,4-d]pyrimidin-2-amine
SMILESCN(Cc1cccnc1)c1nc(N2CCS(=O)CC2)c2ncnc(SCc3ccccc3)c2n1
InChIInChI=1S/C24H25N7OS2/c1-30(15-19-8-5-9-25-14-19)24-28-21-20(22(29-24)31-10-12-34(32)13-11-31)26-17-27-23(21)33-16-18-6-3-2-4-7-18/h2-9,14,17H,10-13,15-16H2,1H3
InChIKeyXLHAJHCCMDEMNC-UHFFFAOYSA-N
MW491.65 g/mol
LogP3.31
Rot. Bonds7

About 8-benzylsulfanyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-N-(pyridin-3-ylmethyl)pyrimido[5,4-d]pyrimidin-2-amine

8-benzylsulfanyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-N-(pyridin-3-ylmethyl)pyrimido[5,4-d]pyrimidin-2-amine (PubChem CID 13043468) has the molecular formula C24H25N7OS2 and a molecular weight of 491.65 g/mol. Its IUPAC name is 8-benzylsulfanyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-N-(pyridin-3-ylmethyl)pyrimido[5,4-d]pyrimidin-2-amine.

Molecular Properties

Compound Name8-benzylsulfanyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-N-(pyridin-3-ylmethyl)pyrimido[5,4-d]pyrimidin-2-amine
PubChem CID13043468
Molecular FormulaC24H25N7OS2
Molecular Weight491.65 g/mol
Exact Mass491.16
IUPAC Name8-benzylsulfanyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-N-(pyridin-3-ylmethyl)pyrimido[5,4-d]pyrimidin-2-amine
SMILESCN(Cc1cccnc1)c1nc(N2CCS(=O)CC2)c2ncnc(SCc3ccccc3)c2n1
InChIInChI=1S/C24H25N7OS2/c1-30(15-19-8-5-9-25-14-19)24-28-21-20(22(29-24)31-10-12-34(32)13-11-31)26-17-27-23(21)33-16-18-6-3-2-4-7-18/h2-9,14,17H,10-13,15-16H2,1H3
InChIKeyXLHAJHCCMDEMNC-UHFFFAOYSA-N
XLogP3.31
TPSA88.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.65
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-benzylsulfanyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-N-(pyridin-3-ylmethyl)pyrimido[5,4-d]pyrimidin-2-amine with MolForge

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Related Compounds

4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)thiomorpholine
CID 13043370
2-[[4-(1-oxo-1,4-thiazinan-4-yl)-8-(2-phenylethylsulfanyl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
CID 13043590
4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)-2,6-dimethylmorpholine
CID 13043387
N-benzyl-N-methyl-4-morpholin-4-ylpyrimido[5,4-d]pyrimidin-2-amine
CID 54561117
4-(2-chloro-8-methylsulfanylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide
CID 13043365
4-[2-chloro-8-(3-phenylpropoxy)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
CID 13043412
2-[(8-benzylsulfanyl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl)amino]ethanol
CID 13043438
2-[[8-benzylsulfanyl-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
CID 57100312
N,4,6-trimethyl-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
CID 78845350
2-[[8-(N-methylanilino)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
CID 13043501
4-N-ethyl-2-N,4-N-dimethyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 50959733
6-chloro-2-N,4-N,4-N-trimethyl-2-N-(pyridin-3-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 55125410

Frequently Asked Questions

What is the IUPAC name of 8-benzylsulfanyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-N-(pyridin-3-ylmethyl)pyrimido[5,4-d]pyrimidin-2-amine?
The IUPAC name of 8-benzylsulfanyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-N-(pyridin-3-ylmethyl)pyrimido[5,4-d]pyrimidin-2-amine (CID 13043468) is 8-benzylsulfanyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-N-(pyridin-3-ylmethyl)pyrimido[5,4-d]pyrimidin-2-amine.
What is the SMILES notation for 8-benzylsulfanyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-N-(pyridin-3-ylmethyl)pyrimido[5,4-d]pyrimidin-2-amine?
The canonical SMILES for 8-benzylsulfanyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-N-(pyridin-3-ylmethyl)pyrimido[5,4-d]pyrimidin-2-amine is CN(Cc1cccnc1)c1nc(N2CCS(=O)CC2)c2ncnc(SCc3ccccc3)c2n1.
What is the InChIKey of 8-benzylsulfanyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-N-(pyridin-3-ylmethyl)pyrimido[5,4-d]pyrimidin-2-amine?
The InChIKey is XLHAJHCCMDEMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7OS2/c1-30(15-19-8-5-9-25-14-19)24-28-21-20(22(29-24)31-10-12-34(32)13-11-31)26-17-27-23(21)33-16-18-6-3-2-4-7-18/h2-9,14,17H,10-13,15-16H2,1H3.
What are the key properties of 8-benzylsulfanyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-N-(pyridin-3-ylmethyl)pyrimido[5,4-d]pyrimidin-2-amine?
8-benzylsulfanyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-N-(pyridin-3-ylmethyl)pyrimido[5,4-d]pyrimidin-2-amine has a molecular weight of 491.65 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzylsulfanyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-N-(pyridin-3-ylmethyl)pyrimido[5,4-d]pyrimidin-2-amine is sourced from PubChem (CID 13043468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).