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

C27H29N9OS — CID 138713414

IUPAC2-[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile
SMILESCCSc1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n(C(C#N)C(C)C)c2=O)nc1
InChIInChI=1S/C27H29N9OS/c1-5-38-19-9-8-18(29-12-19)11-30-25-27(37)36(21(10-28)15(2)3)26-20(34-25)13-31-24(35-26)22-16(4)32-14-33-23(22)17-6-7-17/h8-9,12-15,17,21H,5-7,11H2,1-4H3,(H,30,34)
InChIKeyKGTHTIZBHNFAED-UHFFFAOYSA-N
MW527.66 g/mol
LogP4.67
Rot. Bonds9

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

2-[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile (PubChem CID 138713414) has the molecular formula C27H29N9OS and a molecular weight of 527.66 g/mol. Its IUPAC name is 2-[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile
PubChem CID138713414
Molecular FormulaC27H29N9OS
Molecular Weight527.66 g/mol
Exact Mass527.22
IUPAC Name2-[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile
SMILESCCSc1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n(C(C#N)C(C)C)c2=O)nc1
InChIInChI=1S/C27H29N9OS/c1-5-38-19-9-8-18(29-12-19)11-30-25-27(37)36(21(10-28)15(2)3)26-20(34-25)13-31-24(35-26)22-16(4)32-14-33-23(22)17-6-7-17/h8-9,12-15,17,21H,5-7,11H2,1-4H3,(H,30,34)
InChIKeyKGTHTIZBHNFAED-UHFFFAOYSA-N
XLogP4.67
TPSA135.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 54.67
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-methylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile?
The IUPAC name of 2-[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile (CID 138713414) is 2-[2-(4-cyclopropyl-6-methylpyrimidin-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-methylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile?
The canonical SMILES for 2-[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile is CCSc1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n(C(C#N)C(C)C)c2=O)nc1.
What is the InChIKey of 2-[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile?
The InChIKey is KGTHTIZBHNFAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9OS/c1-5-38-19-9-8-18(29-12-19)11-30-25-27(37)36(21(10-28)15(2)3)26-20(34-25)13-31-24(35-26)22-16(4)32-14-33-23(22)17-6-7-17/h8-9,12-15,17,21H,5-7,11H2,1-4H3,(H,30,34).
What are the key properties of 2-[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile?
2-[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile has a molecular weight of 527.66 g/mol, XLogP of 4.67, 9 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-methylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile is sourced from PubChem (CID 138713414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).