6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-2-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8-propan-2-ylpteridin-7-one

C25H30N8OS — CID 138713017

IUPAC6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-2-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8-propan-2-ylpteridin-7-one
SMILESCCSc1ccc(CNc2nc3cnc(-c4c(C)ncnc4C(C)C)nc3n(C(C)C)c2=O)nc1
InChIInChI=1S/C25H30N8OS/c1-7-35-18-9-8-17(26-11-18)10-27-23-25(34)33(15(4)5)24-19(31-23)12-28-22(32-24)20-16(6)29-13-30-21(20)14(2)3/h8-9,11-15H,7,10H2,1-6H3,(H,27,31)
InChIKeySMSGZQCMGIGKAW-UHFFFAOYSA-N
MW490.64 g/mol
LogP4.78
Rot. Bonds8

About 6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-2-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8-propan-2-ylpteridin-7-one

6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-2-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8-propan-2-ylpteridin-7-one (PubChem CID 138713017) has the molecular formula C25H30N8OS and a molecular weight of 490.64 g/mol. Its IUPAC name is 6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-2-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8-propan-2-ylpteridin-7-one.

Molecular Properties

Compound Name6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-2-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8-propan-2-ylpteridin-7-one
PubChem CID138713017
Molecular FormulaC25H30N8OS
Molecular Weight490.64 g/mol
Exact Mass490.23
IUPAC Name6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-2-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8-propan-2-ylpteridin-7-one
SMILESCCSc1ccc(CNc2nc3cnc(-c4c(C)ncnc4C(C)C)nc3n(C(C)C)c2=O)nc1
InChIInChI=1S/C25H30N8OS/c1-7-35-18-9-8-17(26-11-18)10-27-23-25(34)33(15(4)5)24-19(31-23)12-28-22(32-24)20-16(6)29-13-30-21(20)14(2)3/h8-9,11-15H,7,10H2,1-6H3,(H,27,31)
InChIKeySMSGZQCMGIGKAW-UHFFFAOYSA-N
XLogP4.78
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-2-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8-propan-2-ylpteridin-7-one?
The IUPAC name of 6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-2-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8-propan-2-ylpteridin-7-one (CID 138713017) is 6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-2-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8-propan-2-ylpteridin-7-one.
What is the SMILES notation for 6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-2-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8-propan-2-ylpteridin-7-one?
The canonical SMILES for 6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-2-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8-propan-2-ylpteridin-7-one is CCSc1ccc(CNc2nc3cnc(-c4c(C)ncnc4C(C)C)nc3n(C(C)C)c2=O)nc1.
What is the InChIKey of 6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-2-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8-propan-2-ylpteridin-7-one?
The InChIKey is SMSGZQCMGIGKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8OS/c1-7-35-18-9-8-17(26-11-18)10-27-23-25(34)33(15(4)5)24-19(31-23)12-28-22(32-24)20-16(6)29-13-30-21(20)14(2)3/h8-9,11-15H,7,10H2,1-6H3,(H,27,31).
What are the key properties of 6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-2-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8-propan-2-ylpteridin-7-one?
6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-2-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8-propan-2-ylpteridin-7-one has a molecular weight of 490.64 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-2-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8-propan-2-ylpteridin-7-one is sourced from PubChem (CID 138713017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).