tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C25H28N8O2 — CID 58709998

IUPACtert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCn1cnnc1-c1cccc(Nc2ncnc3[nH]c(C4=CCN(C(=O)OC(C)(C)C)CC4)cc23)c1
InChIInChI=1S/C25H28N8O2/c1-25(2,3)35-24(34)33-10-8-16(9-11-33)20-13-19-21(26-14-27-22(19)30-20)29-18-7-5-6-17(12-18)23-31-28-15-32(23)4/h5-8,12-15H,9-11H2,1-4H3,(H2,26,27,29,30)
InChIKeyDGMBSZSGLXVZHO-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.52
Rot. Bonds4

About tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 58709998) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID58709998
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Nametert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCn1cnnc1-c1cccc(Nc2ncnc3[nH]c(C4=CCN(C(=O)OC(C)(C)C)CC4)cc23)c1
InChIInChI=1S/C25H28N8O2/c1-25(2,3)35-24(34)33-10-8-16(9-11-33)20-13-19-21(26-14-27-22(19)30-20)29-18-7-5-6-17(12-18)23-31-28-15-32(23)4/h5-8,12-15H,9-11H2,1-4H3,(H2,26,27,29,30)
InChIKeyDGMBSZSGLXVZHO-UHFFFAOYSA-N
XLogP4.52
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-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-[4-(3-carbamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11597243
tert-butyl 4-[4-(3-piperidin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58709791
tert-butyl 4-[4-[(3-ethyl-2H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58709831
4-[4-[3-(1H-pyrazol-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 69275552
tert-butyl 4-[4-[4-methoxy-3-(1,3-thiazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58709960
tert-butyl 4-[4-[3-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 143483013
1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(dimethylamino)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[2-(benzylamino)-1,3-benzothiazol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;3-(dimethylamino)-1-[4-[4-(1H-indazol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-[(3-methyl-2H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 158847559
tert-butyl 4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90411607
tert-butyl 4-(5-bromo-4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59854562
N-tert-butyl-4-[4-[(3-methylimidazo[1,5-a]pyridin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 69274221
N-tert-butyl-4-[4-[(1-methylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 58709959
N-tert-butyl-4-[4-[4-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 69276859

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 58709998) is tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cn1cnnc1-c1cccc(Nc2ncnc3[nH]c(C4=CCN(C(=O)OC(C)(C)C)CC4)cc23)c1.
What is the InChIKey of tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is DGMBSZSGLXVZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2/c1-25(2,3)35-24(34)33-10-8-16(9-11-33)20-13-19-21(26-14-27-22(19)30-20)29-18-7-5-6-17(12-18)23-31-28-15-32(23)4/h5-8,12-15H,9-11H2,1-4H3,(H2,26,27,29,30).
What are the key properties of tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 472.55 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 58709998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).