2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one

C25H29N9O3S — CID 118440471

IUPAC2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)nc(N)nc4C4CC4)nc3n(C(C)C)c2=O)nc1
InChIInChI=1S/C25H29N9O3S/c1-5-38(36,37)17-9-8-16(27-11-17)10-28-22-24(35)34(13(2)3)23-18(31-22)12-29-21(33-23)19-14(4)30-25(26)32-20(19)15-6-7-15/h8-9,11-13,15H,5-7,10H2,1-4H3,(H,28,31)(H2,26,30,32)
InChIKeyKUWVWBSVANGLBC-UHFFFAOYSA-N
MW535.63 g/mol
LogP2.79
Rot. Bonds8

About 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one

2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one (PubChem CID 118440471) has the molecular formula C25H29N9O3S and a molecular weight of 535.63 g/mol. Its IUPAC name is 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one.

Molecular Properties

Compound Name2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one
PubChem CID118440471
Molecular FormulaC25H29N9O3S
Molecular Weight535.63 g/mol
Exact Mass535.21
IUPAC Name2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)nc(N)nc4C4CC4)nc3n(C(C)C)c2=O)nc1
InChIInChI=1S/C25H29N9O3S/c1-5-38(36,37)17-9-8-16(27-11-17)10-28-22-24(35)34(13(2)3)23-18(31-22)12-29-21(33-23)19-14(4)30-25(26)32-20(19)15-6-7-15/h8-9,11-13,15H,5-7,10H2,1-4H3,(H,28,31)(H2,26,30,32)
InChIKeyKUWVWBSVANGLBC-UHFFFAOYSA-N
XLogP2.79
TPSA171.53 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.63
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one?
The IUPAC name of 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one (CID 118440471) is 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one.
What is the SMILES notation for 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one?
The canonical SMILES for 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one is CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)nc(N)nc4C4CC4)nc3n(C(C)C)c2=O)nc1.
What is the InChIKey of 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one?
The InChIKey is KUWVWBSVANGLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O3S/c1-5-38(36,37)17-9-8-16(27-11-17)10-28-22-24(35)34(13(2)3)23-18(31-22)12-29-21(33-23)19-14(4)30-25(26)32-20(19)15-6-7-15/h8-9,11-13,15H,5-7,10H2,1-4H3,(H,28,31)(H2,26,30,32).
What are the key properties of 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one?
2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one has a molecular weight of 535.63 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one is sourced from PubChem (CID 118440471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).