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

C23H26N6O3 — CID 11597243

IUPACtert-butyl 4-[4-(3-carbamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4cccc(C(N)=O)c4)ncnc3[nH]2)CC1
InChIInChI=1S/C23H26N6O3/c1-23(2,3)32-22(31)29-9-7-14(8-10-29)18-12-17-20(25-13-26-21(17)28-18)27-16-6-4-5-15(11-16)19(24)30/h4-7,11-13H,8-10H2,1-3H3,(H2,24,30)(H2,25,26,27,28)
InChIKeyZIYPEUJENDRKMC-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.82
Rot. Bonds4

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

tert-butyl 4-[4-(3-carbamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 11597243) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-carbamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-carbamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID11597243
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Nametert-butyl 4-[4-(3-carbamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4cccc(C(N)=O)c4)ncnc3[nH]2)CC1
InChIInChI=1S/C23H26N6O3/c1-23(2,3)32-22(31)29-9-7-14(8-10-29)18-12-17-20(25-13-26-21(17)28-18)27-16-6-4-5-15(11-16)19(24)30/h4-7,11-13H,8-10H2,1-3H3,(H2,24,30)(H2,25,26,27,28)
InChIKeyZIYPEUJENDRKMC-UHFFFAOYSA-N
XLogP3.82
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-(3-carbamoylanilino)-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-carbamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-carbamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 11597243) is tert-butyl 4-[4-(3-carbamoylanilino)-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-carbamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-carbamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4cccc(C(N)=O)c4)ncnc3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[4-(3-carbamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ZIYPEUJENDRKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-23(2,3)32-22(31)29-9-7-14(8-10-29)18-12-17-20(25-13-26-21(17)28-18)27-16-6-4-5-15(11-16)19(24)30/h4-7,11-13H,8-10H2,1-3H3,(H2,24,30)(H2,25,26,27,28).
What are the key properties of tert-butyl 4-[4-(3-carbamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-(3-carbamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 434.50 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-carbamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 11597243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).