2-[2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile

C28H31N9OS — CID 138713413

IUPAC2-[2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile
SMILESCCSc1ccc(CNc2nc3cnc(-c4c(CC)ncnc4C4CC4)nc3n(C(C#N)C(C)C)c2=O)nc1
InChIInChI=1S/C28H31N9OS/c1-5-20-23(24(17-7-8-17)34-15-33-20)25-32-14-21-27(36-25)37(22(11-29)16(3)4)28(38)26(35-21)31-12-18-9-10-19(13-30-18)39-6-2/h9-10,13-17,22H,5-8,12H2,1-4H3,(H,31,35)
InChIKeyFWEZJJNDLPCJCZ-UHFFFAOYSA-N
MW541.69 g/mol
LogP4.92
Rot. Bonds10

About 2-[2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile

2-[2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile (PubChem CID 138713413) has the molecular formula C28H31N9OS and a molecular weight of 541.69 g/mol. Its IUPAC name is 2-[2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile
PubChem CID138713413
Molecular FormulaC28H31N9OS
Molecular Weight541.69 g/mol
Exact Mass541.24
IUPAC Name2-[2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile
SMILESCCSc1ccc(CNc2nc3cnc(-c4c(CC)ncnc4C4CC4)nc3n(C(C#N)C(C)C)c2=O)nc1
InChIInChI=1S/C28H31N9OS/c1-5-20-23(24(17-7-8-17)34-15-33-20)25-32-14-21-27(36-25)37(22(11-29)16(3)4)28(38)26(35-21)31-12-18-9-10-19(13-30-18)39-6-2/h9-10,13-17,22H,5-8,12H2,1-4H3,(H,31,35)
InChIKeyFWEZJJNDLPCJCZ-UHFFFAOYSA-N
XLogP4.92
TPSA135.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile?
The IUPAC name of 2-[2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile (CID 138713413) is 2-[2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile?
The canonical SMILES for 2-[2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile is CCSc1ccc(CNc2nc3cnc(-c4c(CC)ncnc4C4CC4)nc3n(C(C#N)C(C)C)c2=O)nc1.
What is the InChIKey of 2-[2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile?
The InChIKey is FWEZJJNDLPCJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9OS/c1-5-20-23(24(17-7-8-17)34-15-33-20)25-32-14-21-27(36-25)37(22(11-29)16(3)4)28(38)26(35-21)31-12-18-9-10-19(13-30-18)39-6-2/h9-10,13-17,22H,5-8,12H2,1-4H3,(H,31,35).
What are the key properties of 2-[2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile?
2-[2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile has a molecular weight of 541.69 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile is sourced from PubChem (CID 138713413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).