2-chloro-8-(1-cyclopropylethyl)-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]pteridin-7-one

C19H21ClN6OS — CID 144947504

IUPAC2-chloro-8-(1-cyclopropylethyl)-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]pteridin-7-one
SMILESCCSc1ccc(CNc2nc3cnc(Cl)nc3n(C(C)C3CC3)c2=O)cn1
InChIInChI=1S/C19H21ClN6OS/c1-3-28-15-7-4-12(8-21-15)9-22-16-18(27)26(11(2)13-5-6-13)17-14(24-16)10-23-19(20)25-17/h4,7-8,10-11,13H,3,5-6,9H2,1-2H3,(H,22,24)
InChIKeyNJKRPPSQVOMMHP-UHFFFAOYSA-N
MW416.94 g/mol
LogP3.93
Rot. Bonds7

About 2-chloro-8-(1-cyclopropylethyl)-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]pteridin-7-one

2-chloro-8-(1-cyclopropylethyl)-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]pteridin-7-one (PubChem CID 144947504) has the molecular formula C19H21ClN6OS and a molecular weight of 416.94 g/mol. Its IUPAC name is 2-chloro-8-(1-cyclopropylethyl)-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]pteridin-7-one.

Molecular Properties

Compound Name2-chloro-8-(1-cyclopropylethyl)-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]pteridin-7-one
PubChem CID144947504
Molecular FormulaC19H21ClN6OS
Molecular Weight416.94 g/mol
Exact Mass416.12
IUPAC Name2-chloro-8-(1-cyclopropylethyl)-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]pteridin-7-one
SMILESCCSc1ccc(CNc2nc3cnc(Cl)nc3n(C(C)C3CC3)c2=O)cn1
InChIInChI=1S/C19H21ClN6OS/c1-3-28-15-7-4-12(8-21-15)9-22-16-18(27)26(11(2)13-5-6-13)17-14(24-16)10-23-19(20)25-17/h4,7-8,10-11,13H,3,5-6,9H2,1-2H3,(H,22,24)
InChIKeyNJKRPPSQVOMMHP-UHFFFAOYSA-N
XLogP3.93
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.94
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-(1-cyclopropylethyl)-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]pteridin-7-one?
The IUPAC name of 2-chloro-8-(1-cyclopropylethyl)-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]pteridin-7-one (CID 144947504) is 2-chloro-8-(1-cyclopropylethyl)-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]pteridin-7-one.
What is the SMILES notation for 2-chloro-8-(1-cyclopropylethyl)-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]pteridin-7-one?
The canonical SMILES for 2-chloro-8-(1-cyclopropylethyl)-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]pteridin-7-one is CCSc1ccc(CNc2nc3cnc(Cl)nc3n(C(C)C3CC3)c2=O)cn1.
What is the InChIKey of 2-chloro-8-(1-cyclopropylethyl)-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]pteridin-7-one?
The InChIKey is NJKRPPSQVOMMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6OS/c1-3-28-15-7-4-12(8-21-15)9-22-16-18(27)26(11(2)13-5-6-13)17-14(24-16)10-23-19(20)25-17/h4,7-8,10-11,13H,3,5-6,9H2,1-2H3,(H,22,24).
What are the key properties of 2-chloro-8-(1-cyclopropylethyl)-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]pteridin-7-one?
2-chloro-8-(1-cyclopropylethyl)-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]pteridin-7-one has a molecular weight of 416.94 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-(1-cyclopropylethyl)-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]pteridin-7-one is sourced from PubChem (CID 144947504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).