4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one

C16H22N6OS — CID 91961606

IUPAC4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one
SMILESCC(C)C1Nc2ncnc(Nc3nc(C(C)(C)C)cs3)c2NC1=O
InChIInChI=1S/C16H22N6OS/c1-8(2)10-14(23)21-11-12(20-10)17-7-18-13(11)22-15-19-9(6-24-15)16(3,4)5/h6-8,10H,1-5H3,(H,21,23)(H2,17,18,19,20,22)
InChIKeyVNLLBQYEHKBWJV-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.36
Rot. Bonds3

About 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one

4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one (PubChem CID 91961606) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one.

Molecular Properties

Compound Name4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one
PubChem CID91961606
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC Name4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one
SMILESCC(C)C1Nc2ncnc(Nc3nc(C(C)(C)C)cs3)c2NC1=O
InChIInChI=1S/C16H22N6OS/c1-8(2)10-14(23)21-11-12(20-10)17-7-18-13(11)22-15-19-9(6-24-15)16(3,4)5/h6-8,10H,1-5H3,(H,21,23)(H2,17,18,19,20,22)
InChIKeyVNLLBQYEHKBWJV-UHFFFAOYSA-N
XLogP3.36
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one?
The IUPAC name of 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one (CID 91961606) is 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one.
What is the SMILES notation for 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one?
The canonical SMILES for 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one is CC(C)C1Nc2ncnc(Nc3nc(C(C)(C)C)cs3)c2NC1=O.
What is the InChIKey of 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one?
The InChIKey is VNLLBQYEHKBWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-8(2)10-14(23)21-11-12(20-10)17-7-18-13(11)22-15-19-9(6-24-15)16(3,4)5/h6-8,10H,1-5H3,(H,21,23)(H2,17,18,19,20,22).
What are the key properties of 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one?
4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one has a molecular weight of 346.46 g/mol, XLogP of 3.36, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one is sourced from PubChem (CID 91961606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).