2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(cyclopropylmethyl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one

C26H28N8O4S — CID 118440431

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(cyclopropylmethyl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(CC3CC3)c2=O)nc1
InChIInChI=1S/C26H28N8O4S/c1-3-39(36,37)18-9-8-17(27-11-18)10-28-23-26(35)34(13-15-4-5-15)24-19(32-23)12-29-22(33-24)20-21(16-6-7-16)30-14-31-25(20)38-2/h8-9,11-12,14-16H,3-7,10,13H2,1-2H3,(H,28,32)
InChIKeyBPKBQKHQPGOZCN-UHFFFAOYSA-N
MW548.63 g/mol
LogP2.74
Rot. Bonds10

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(cyclopropylmethyl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(cyclopropylmethyl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one (PubChem CID 118440431) has the molecular formula C26H28N8O4S and a molecular weight of 548.63 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(cyclopropylmethyl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(cyclopropylmethyl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
PubChem CID118440431
Molecular FormulaC26H28N8O4S
Molecular Weight548.63 g/mol
Exact Mass548.20
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(cyclopropylmethyl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(CC3CC3)c2=O)nc1
InChIInChI=1S/C26H28N8O4S/c1-3-39(36,37)18-9-8-17(27-11-18)10-28-23-26(35)34(13-15-4-5-15)24-19(32-23)12-29-22(33-24)20-21(16-6-7-16)30-14-31-25(20)38-2/h8-9,11-12,14-16H,3-7,10,13H2,1-2H3,(H,28,32)
InChIKeyBPKBQKHQPGOZCN-UHFFFAOYSA-N
XLogP2.74
TPSA154.74 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 52.74
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-methoxypyrimidin-5-yl)-8-(cyclopropylmethyl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(cyclopropylmethyl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one (CID 118440431) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(cyclopropylmethyl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(cyclopropylmethyl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(cyclopropylmethyl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one is CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(CC3CC3)c2=O)nc1.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(cyclopropylmethyl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
The InChIKey is BPKBQKHQPGOZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O4S/c1-3-39(36,37)18-9-8-17(27-11-18)10-28-23-26(35)34(13-15-4-5-15)24-19(32-23)12-29-22(33-24)20-21(16-6-7-16)30-14-31-25(20)38-2/h8-9,11-12,14-16H,3-7,10,13H2,1-2H3,(H,28,32).
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(cyclopropylmethyl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(cyclopropylmethyl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one has a molecular weight of 548.63 g/mol, XLogP of 2.74, 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-methoxypyrimidin-5-yl)-8-(cyclopropylmethyl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one is sourced from PubChem (CID 118440431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).