(3-carbamoyl-2H-1,3-thiazol-2-yl) 2-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-2-piperazin-1-ylacetate

C24H27N9O5S — CID 90713982

IUPAC(3-carbamoyl-2H-1,3-thiazol-2-yl) 2-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-2-piperazin-1-ylacetate
SMILESCOc1ccc(-c2cnc3nc(N)nc(C(C(=O)OC4SC=CN4C(N)=O)N4CCNCC4)c3n2)cc1OC
InChIInChI=1S/C24H27N9O5S/c1-36-15-4-3-13(11-16(15)37-2)14-12-28-20-18(29-14)17(30-22(25)31-20)19(32-7-5-27-6-8-32)21(34)38-24-33(23(26)35)9-10-39-24/h3-4,9-12,19,24,27H,5-8H2,1-2H3,(H2,26,35)(H2,25,28,30,31)
InChIKeyJDZGQTHLGKPFTN-UHFFFAOYSA-N
MW553.61 g/mol
LogP1.06
Rot. Bonds7

About (3-carbamoyl-2H-1,3-thiazol-2-yl) 2-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-2-piperazin-1-ylacetate

(3-carbamoyl-2H-1,3-thiazol-2-yl) 2-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-2-piperazin-1-ylacetate (PubChem CID 90713982) has the molecular formula C24H27N9O5S and a molecular weight of 553.61 g/mol. Its IUPAC name is (3-carbamoyl-2H-1,3-thiazol-2-yl) 2-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-2-piperazin-1-ylacetate.

Molecular Properties

Compound Name(3-carbamoyl-2H-1,3-thiazol-2-yl) 2-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-2-piperazin-1-ylacetate
PubChem CID90713982
Molecular FormulaC24H27N9O5S
Molecular Weight553.61 g/mol
Exact Mass553.19
IUPAC Name(3-carbamoyl-2H-1,3-thiazol-2-yl) 2-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-2-piperazin-1-ylacetate
SMILESCOc1ccc(-c2cnc3nc(N)nc(C(C(=O)OC4SC=CN4C(N)=O)N4CCNCC4)c3n2)cc1OC
InChIInChI=1S/C24H27N9O5S/c1-36-15-4-3-13(11-16(15)37-2)14-12-28-20-18(29-14)17(30-22(25)31-20)19(32-7-5-27-6-8-32)21(34)38-24-33(23(26)35)9-10-39-24/h3-4,9-12,19,24,27H,5-8H2,1-2H3,(H2,26,35)(H2,25,28,30,31)
InChIKeyJDZGQTHLGKPFTN-UHFFFAOYSA-N
XLogP1.06
TPSA183.94 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.61
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Related Compounds

1-[1-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-2-yl]propan-1-one
CID 69451906
4-[2-(3,5-dichlorophenyl)piperazin-1-yl]-6-(3,4-dimethoxyphenyl)pteridin-2-amine
CID 69452297
4-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carbonyl]benzonitrile
CID 11785248
6-(3,4-dimethoxyphenyl)-4-[1-[(3-methylphenyl)methyl]piperazin-2-yl]pteridin-2-amine
CID 69452957
4-(4-cyclopentylpiperazin-1-yl)-6-(3,4-dimethoxyphenyl)pteridin-2-amine
CID 11453334
6-(3,4-dimethoxyphenyl)-4-[2-(naphthalen-1-ylmethyl)piperazin-1-yl]pteridin-2-amine
CID 69449995
6-(3,4-dimethoxyphenyl)-4-(4-pentylpiperazin-1-yl)pteridin-2-amine
CID 69458973
4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
CID 11237571
4-N-[(2S)-butan-2-yl]-6-(3,4-dimethoxyphenyl)pteridine-2,4-diamine
CID 11164068
4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-methyl-N-phenylpiperazine-1-carboxamide
CID 11318021
4-[4-(2-aminopentyl)piperazin-1-yl]-6-(3,4-dimethoxyphenyl)pteridin-2-amine
CID 69461952
(2-chlorophenyl) 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carboxylate
CID 11329883

Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-2H-1,3-thiazol-2-yl) 2-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-2-piperazin-1-ylacetate?
The IUPAC name of (3-carbamoyl-2H-1,3-thiazol-2-yl) 2-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-2-piperazin-1-ylacetate (CID 90713982) is (3-carbamoyl-2H-1,3-thiazol-2-yl) 2-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-2-piperazin-1-ylacetate.
What is the SMILES notation for (3-carbamoyl-2H-1,3-thiazol-2-yl) 2-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-2-piperazin-1-ylacetate?
The canonical SMILES for (3-carbamoyl-2H-1,3-thiazol-2-yl) 2-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-2-piperazin-1-ylacetate is COc1ccc(-c2cnc3nc(N)nc(C(C(=O)OC4SC=CN4C(N)=O)N4CCNCC4)c3n2)cc1OC.
What is the InChIKey of (3-carbamoyl-2H-1,3-thiazol-2-yl) 2-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-2-piperazin-1-ylacetate?
The InChIKey is JDZGQTHLGKPFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O5S/c1-36-15-4-3-13(11-16(15)37-2)14-12-28-20-18(29-14)17(30-22(25)31-20)19(32-7-5-27-6-8-32)21(34)38-24-33(23(26)35)9-10-39-24/h3-4,9-12,19,24,27H,5-8H2,1-2H3,(H2,26,35)(H2,25,28,30,31).
What are the key properties of (3-carbamoyl-2H-1,3-thiazol-2-yl) 2-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-2-piperazin-1-ylacetate?
(3-carbamoyl-2H-1,3-thiazol-2-yl) 2-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-2-piperazin-1-ylacetate has a molecular weight of 553.61 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyl-2H-1,3-thiazol-2-yl) 2-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-2-piperazin-1-ylacetate is sourced from PubChem (CID 90713982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).