8-[(2R)-butan-2-yl]-2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one

C19H23ClN6OS — CID 145285833

IUPAC8-[(2R)-butan-2-yl]-2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one
SMILESCCSc1ccc(CNc2nc3c(C)nc(Cl)nc3n([C@H](C)CC)c2=O)nc1
InChIInChI=1S/C19H23ClN6OS/c1-5-11(3)26-17-15(12(4)23-19(20)25-17)24-16(18(26)27)22-9-13-7-8-14(10-21-13)28-6-2/h7-8,10-11H,5-6,9H2,1-4H3,(H,22,24)/t11-/m1/s1
InChIKeyRZHZSBFOMWWIQJ-LLVKDONJSA-N
MW418.95 g/mol
LogP4.24
Rot. Bonds7

About 8-[(2R)-butan-2-yl]-2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one

8-[(2R)-butan-2-yl]-2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one (PubChem CID 145285833) has the molecular formula C19H23ClN6OS and a molecular weight of 418.95 g/mol. Its IUPAC name is 8-[(2R)-butan-2-yl]-2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one.

Molecular Properties

Compound Name8-[(2R)-butan-2-yl]-2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one
PubChem CID145285833
Molecular FormulaC19H23ClN6OS
Molecular Weight418.95 g/mol
Exact Mass418.13
IUPAC Name8-[(2R)-butan-2-yl]-2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one
SMILESCCSc1ccc(CNc2nc3c(C)nc(Cl)nc3n([C@H](C)CC)c2=O)nc1
InChIInChI=1S/C19H23ClN6OS/c1-5-11(3)26-17-15(12(4)23-19(20)25-17)24-16(18(26)27)22-9-13-7-8-14(10-21-13)28-6-2/h7-8,10-11H,5-6,9H2,1-4H3,(H,22,24)/t11-/m1/s1
InChIKeyRZHZSBFOMWWIQJ-LLVKDONJSA-N
XLogP4.24
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-[(2R)-butan-2-yl]-2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one with MolForge

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Related Compounds

8-[(2R)-butan-2-yl]-2-chloro-4-methyl-6-[(5-methylsulfonylpyrazin-2-yl)methylamino]pteridin-7-one
CID 140928046
2-chloro-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]-8-(1-fluoropropan-2-yl)-4-methylpteridin-7-one
CID 139437399
2-chloro-8-[(1S)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one
CID 140928001
6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-2-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8-propan-2-ylpteridin-7-one
CID 138713017
6-[[(2-chloro-4-methyl-7-oxo-8-propylpteridin-6-yl)amino]methyl]pyridine-3-sulfonamide
CID 145285773
1-[2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]cyclopropane-1-carbonitrile
CID 138712932
2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-8-(oxolan-3-yl)pteridin-7-one
CID 138713435
6-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-4-(1-cyclopropylethyl)-2-[(5-ethylsulfanyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one
CID 154986759
2-[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile
CID 138713414
2-chloro-8-(1-cyclopropylethyl)-6-[(4-ethylsulfinylphenyl)methylamino]-4-methylpteridin-7-one
CID 145285803
8-butan-2-yl-2-chloro-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
CID 118440569
8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-(fluoromethyl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 139437605

Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-butan-2-yl]-2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one?
The IUPAC name of 8-[(2R)-butan-2-yl]-2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one (CID 145285833) is 8-[(2R)-butan-2-yl]-2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one.
What is the SMILES notation for 8-[(2R)-butan-2-yl]-2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one?
The canonical SMILES for 8-[(2R)-butan-2-yl]-2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one is CCSc1ccc(CNc2nc3c(C)nc(Cl)nc3n([C@H](C)CC)c2=O)nc1.
What is the InChIKey of 8-[(2R)-butan-2-yl]-2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one?
The InChIKey is RZHZSBFOMWWIQJ-LLVKDONJSA-N. The full InChI is InChI=1S/C19H23ClN6OS/c1-5-11(3)26-17-15(12(4)23-19(20)25-17)24-16(18(26)27)22-9-13-7-8-14(10-21-13)28-6-2/h7-8,10-11H,5-6,9H2,1-4H3,(H,22,24)/t11-/m1/s1.
What are the key properties of 8-[(2R)-butan-2-yl]-2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one?
8-[(2R)-butan-2-yl]-2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one has a molecular weight of 418.95 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R)-butan-2-yl]-2-chloro-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one is sourced from PubChem (CID 145285833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).