2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one

C27H32N8O4S — CID 118440363

IUPAC2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one
SMILESCCc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(=O)(=O)CC)cn3)c(=O)n([C@@H](C)COC)c2n1
InChIInChI=1S/C27H32N8O4S/c1-5-20-22(23(17-7-8-17)32-15-31-20)24-30-13-21-26(34-24)35(16(3)14-39-4)27(36)25(33-21)29-11-18-9-10-19(12-28-18)40(37,38)6-2/h9-10,12-13,15-17H,5-8,11,14H2,1-4H3,(H,29,33)/t16-/m0/s1
InChIKeyJEZXMCQWSKHKBY-INIZCTEOSA-N
MW564.67 g/mol
LogP3.09
Rot. Bonds11

About 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one

2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one (PubChem CID 118440363) has the molecular formula C27H32N8O4S and a molecular weight of 564.67 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one
PubChem CID118440363
Molecular FormulaC27H32N8O4S
Molecular Weight564.67 g/mol
Exact Mass564.23
IUPAC Name2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one
SMILESCCc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(=O)(=O)CC)cn3)c(=O)n([C@@H](C)COC)c2n1
InChIInChI=1S/C27H32N8O4S/c1-5-20-22(23(17-7-8-17)32-15-31-20)24-30-13-21-26(34-24)35(16(3)14-39-4)27(36)25(33-21)29-11-18-9-10-19(12-28-18)40(37,38)6-2/h9-10,12-13,15-17H,5-8,11,14H2,1-4H3,(H,29,33)/t16-/m0/s1
InChIKeyJEZXMCQWSKHKBY-INIZCTEOSA-N
XLogP3.09
TPSA154.74 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 53.09
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-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one?
The IUPAC name of 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one (CID 118440363) is 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one?
The canonical SMILES for 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one is CCc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(=O)(=O)CC)cn3)c(=O)n([C@@H](C)COC)c2n1.
What is the InChIKey of 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one?
The InChIKey is JEZXMCQWSKHKBY-INIZCTEOSA-N. The full InChI is InChI=1S/C27H32N8O4S/c1-5-20-22(23(17-7-8-17)32-15-31-20)24-30-13-21-26(34-24)35(16(3)14-39-4)27(36)25(33-21)29-11-18-9-10-19(12-28-18)40(37,38)6-2/h9-10,12-13,15-17H,5-8,11,14H2,1-4H3,(H,29,33)/t16-/m0/s1.
What are the key properties of 2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one?
2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one has a molecular weight of 564.67 g/mol, XLogP of 3.09, 11 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-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1-methoxypropan-2-yl]pteridin-7-one is sourced from PubChem (CID 118440363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).