2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-propylamino]ethanesulfinate

C23H26N7O3S- — CID 122450916

IUPAC2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-propylamino]ethanesulfinate
SMILESCCCN(CCS(=O)[O-])c1nccc2cnc(Nc3ccc(-c4cnn(C)c4)cc3OC)nc12
InChIInChI=1S/C23H27N7O3S/c1-4-9-30(10-11-34(31)32)22-21-17(7-8-24-22)13-25-23(28-21)27-19-6-5-16(12-20(19)33-3)18-14-26-29(2)15-18/h5-8,12-15H,4,9-11H2,1-3H3,(H,31,32)(H,25,27,28)/p-1
InChIKeyOOAANCZAPWZBMC-UHFFFAOYSA-M
MW480.57 g/mol
LogP3.27
Rot. Bonds10

About 2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-propylamino]ethanesulfinate

2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-propylamino]ethanesulfinate (PubChem CID 122450916) has the molecular formula C23H26N7O3S- and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-propylamino]ethanesulfinate.

Molecular Properties

Compound Name2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-propylamino]ethanesulfinate
PubChem CID122450916
Molecular FormulaC23H26N7O3S-
Molecular Weight480.57 g/mol
Exact Mass480.18
IUPAC Name2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-propylamino]ethanesulfinate
SMILESCCCN(CCS(=O)[O-])c1nccc2cnc(Nc3ccc(-c4cnn(C)c4)cc3OC)nc12
InChIInChI=1S/C23H27N7O3S/c1-4-9-30(10-11-34(31)32)22-21-17(7-8-24-22)13-25-23(28-21)27-19-6-5-16(12-20(19)33-3)18-14-26-29(2)15-18/h5-8,12-15H,4,9-11H2,1-3H3,(H,31,32)(H,25,27,28)/p-1
InChIKeyOOAANCZAPWZBMC-UHFFFAOYSA-M
XLogP3.27
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-propylamino]ethanesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 90001440
8-N-(3-methoxy-2,2-dimethylpropyl)-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 73386983
2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]amino]propanoic acid
CID 90004661
8-cyclopentyl-2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one
CID 174297090
propan-2-yl 6-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 66546349
8-cyclopentyl-2-[2-ethoxy-4-(1-methylpyrazol-4-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one
CID 174297256
N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-7-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-2-amine
CID 73389263
4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzaldehyde
CID 167428511
8-cyclopentyl-2-[2-ethoxy-4-(1-methylpyrazol-4-yl)anilino]-6,6-dimethyl-7H-pyrimido[5,4-b][1,4]oxazin-7-ol
CID 174297091
2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 112901255
2-[[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methyl]-8-(3-methylpyrrolidin-1-yl)pyrido[3,4-d]pyrimidine
CID 147495459
2-[[2-ethoxy-4-(1-methylpyrazol-4-yl)phenyl]methyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidine
CID 147576638

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-propylamino]ethanesulfinate?
The IUPAC name of 2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-propylamino]ethanesulfinate (CID 122450916) is 2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-propylamino]ethanesulfinate.
What is the SMILES notation for 2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-propylamino]ethanesulfinate?
The canonical SMILES for 2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-propylamino]ethanesulfinate is CCCN(CCS(=O)[O-])c1nccc2cnc(Nc3ccc(-c4cnn(C)c4)cc3OC)nc12.
What is the InChIKey of 2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-propylamino]ethanesulfinate?
The InChIKey is OOAANCZAPWZBMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H27N7O3S/c1-4-9-30(10-11-34(31)32)22-21-17(7-8-24-22)13-25-23(28-21)27-19-6-5-16(12-20(19)33-3)18-14-26-29(2)15-18/h5-8,12-15H,4,9-11H2,1-3H3,(H,31,32)(H,25,27,28)/p-1.
What are the key properties of 2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-propylamino]ethanesulfinate?
2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-propylamino]ethanesulfinate has a molecular weight of 480.57 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-propylamino]ethanesulfinate is sourced from PubChem (CID 122450916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).