tert-butyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C23H29N5O3 — CID 59788193

IUPACtert-butyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1ccc(C(=O)NC2CC2)cc1Nc1ncnc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H29N5O3/c1-14-5-6-15(21(29)26-16-7-8-16)11-18(14)27-20-17-9-10-28(12-19(17)24-13-25-20)22(30)31-23(2,3)4/h5-6,11,13,16H,7-10,12H2,1-4H3,(H,26,29)(H,24,25,27)
InChIKeySBCWLIWLZNNFTI-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.71
Rot. Bonds4

About tert-butyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 59788193) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is tert-butyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID59788193
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Nametert-butyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1ccc(C(=O)NC2CC2)cc1Nc1ncnc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H29N5O3/c1-14-5-6-15(21(29)26-16-7-8-16)11-18(14)27-20-17-9-10-28(12-19(17)24-13-25-20)22(30)31-23(2,3)4/h5-6,11,13,16H,7-10,12H2,1-4H3,(H,26,29)(H,24,25,27)
InChIKeySBCWLIWLZNNFTI-UHFFFAOYSA-N
XLogP3.71
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate 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

tert-butyl 4-(2-methoxyethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599664
tert-butyl 4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59160318
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 58916281
tert-butyl 3-[4-[(3-chloro-4-methylphenyl)carbamoylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate
CID 155813958
tert-butyl 4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599627
tert-butyl 4-(2-methylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599626
tert-butyl 4-[4-[5-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]thiophen-2-yl]benzoyl]piperazine-1-carboxylate
CID 59761404
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
3-[(2-chloroacetyl)amino]-N-cyclopropyl-4-methylbenzamide
CID 11265619
tert-butyl 4-[(3-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 53255515
4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10002351

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 59788193) is tert-butyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is SBCWLIWLZNNFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-14-5-6-15(21(29)26-16-7-8-16)11-18(14)27-20-17-9-10-28(12-19(17)24-13-25-20)22(30)31-23(2,3)4/h5-6,11,13,16H,7-10,12H2,1-4H3,(H,26,29)(H,24,25,27).
What are the key properties of tert-butyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 423.52 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 59788193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).