2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-8-propylpteridin-7-one

C25H29N9O3S — CID 138713808

IUPAC2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-8-propylpteridin-7-one
SMILESCCCn1c(=O)c(NCc2ncc(S(=O)(=O)CC)cn2)nc2cnc(-c3c(CC)ncnc3C3CC3)nc21
InChIInChI=1S/C25H29N9O3S/c1-4-9-34-24-18(12-28-22(33-24)20-17(5-2)30-14-31-21(20)15-7-8-15)32-23(25(34)35)29-13-19-26-10-16(11-27-19)38(36,37)6-3/h10-12,14-15H,4-9,13H2,1-3H3,(H,29,32)
InChIKeyDRIKAWLDSFEXEB-UHFFFAOYSA-N
MW535.63 g/mol
LogP2.69
Rot. Bonds10

About 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-8-propylpteridin-7-one

2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-8-propylpteridin-7-one (PubChem CID 138713808) has the molecular formula C25H29N9O3S and a molecular weight of 535.63 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-8-propylpteridin-7-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-8-propylpteridin-7-one
PubChem CID138713808
Molecular FormulaC25H29N9O3S
Molecular Weight535.63 g/mol
Exact Mass535.21
IUPAC Name2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-8-propylpteridin-7-one
SMILESCCCn1c(=O)c(NCc2ncc(S(=O)(=O)CC)cn2)nc2cnc(-c3c(CC)ncnc3C3CC3)nc21
InChIInChI=1S/C25H29N9O3S/c1-4-9-34-24-18(12-28-22(33-24)20-17(5-2)30-14-31-21(20)15-7-8-15)32-23(25(34)35)29-13-19-26-10-16(11-27-19)38(36,37)6-3/h10-12,14-15H,4-9,13H2,1-3H3,(H,29,32)
InChIKeyDRIKAWLDSFEXEB-UHFFFAOYSA-N
XLogP2.69
TPSA158.40 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.63
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-8-propylpteridin-7-one?
The IUPAC name of 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-8-propylpteridin-7-one (CID 138713808) is 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-8-propylpteridin-7-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-8-propylpteridin-7-one?
The canonical SMILES for 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-8-propylpteridin-7-one is CCCn1c(=O)c(NCc2ncc(S(=O)(=O)CC)cn2)nc2cnc(-c3c(CC)ncnc3C3CC3)nc21.
What is the InChIKey of 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-8-propylpteridin-7-one?
The InChIKey is DRIKAWLDSFEXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O3S/c1-4-9-34-24-18(12-28-22(33-24)20-17(5-2)30-14-31-21(20)15-7-8-15)32-23(25(34)35)29-13-19-26-10-16(11-27-19)38(36,37)6-3/h10-12,14-15H,4-9,13H2,1-3H3,(H,29,32).
What are the key properties of 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-8-propylpteridin-7-one?
2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-8-propylpteridin-7-one has a molecular weight of 535.63 g/mol, XLogP of 2.69, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-8-propylpteridin-7-one is sourced from PubChem (CID 138713808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).