methyl 4-[4-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-6-propylpyrrolo[2,3-d]pyrimidin-2-yl]iminocyclohexa-1,5-dien-1-yl]piperazine-1-carboxylate

C28H33FN8O3S — CID 164793793

IUPACmethyl 4-[4-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-6-propylpyrrolo[2,3-d]pyrimidin-2-yl]iminocyclohexa-1,5-dien-1-yl]piperazine-1-carboxylate
SMILESCCCc1c(F)c2cnc(N=C3C=CC(N4CCN(C(=O)OC)CC4)=CC3)nc2n1-c1cccc(N=S(C)(C)=O)n1
InChIInChI=1S/C28H33FN8O3S/c1-5-7-22-25(29)21-18-30-27(33-26(21)37(22)24-9-6-8-23(32-24)34-41(3,4)39)31-19-10-12-20(13-11-19)35-14-16-36(17-15-35)28(38)40-2/h6,8-10,12-13,18H,5,7,11,14-17H2,1-4H3
InChIKeyGLWZFXAJOACXHM-UHFFFAOYSA-N
MW580.69 g/mol
LogP4.57
Rot. Bonds6

About methyl 4-[4-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-6-propylpyrrolo[2,3-d]pyrimidin-2-yl]iminocyclohexa-1,5-dien-1-yl]piperazine-1-carboxylate

methyl 4-[4-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-6-propylpyrrolo[2,3-d]pyrimidin-2-yl]iminocyclohexa-1,5-dien-1-yl]piperazine-1-carboxylate (PubChem CID 164793793) has the molecular formula C28H33FN8O3S and a molecular weight of 580.69 g/mol. Its IUPAC name is methyl 4-[4-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-6-propylpyrrolo[2,3-d]pyrimidin-2-yl]iminocyclohexa-1,5-dien-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-6-propylpyrrolo[2,3-d]pyrimidin-2-yl]iminocyclohexa-1,5-dien-1-yl]piperazine-1-carboxylate
PubChem CID164793793
Molecular FormulaC28H33FN8O3S
Molecular Weight580.69 g/mol
Exact Mass580.24
IUPAC Namemethyl 4-[4-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-6-propylpyrrolo[2,3-d]pyrimidin-2-yl]iminocyclohexa-1,5-dien-1-yl]piperazine-1-carboxylate
SMILESCCCc1c(F)c2cnc(N=C3C=CC(N4CCN(C(=O)OC)CC4)=CC3)nc2n1-c1cccc(N=S(C)(C)=O)n1
InChIInChI=1S/C28H33FN8O3S/c1-5-7-22-25(29)21-18-30-27(33-26(21)37(22)24-9-6-8-23(32-24)34-41(3,4)39)31-19-10-12-20(13-11-19)35-14-16-36(17-15-35)28(38)40-2/h6,8-10,12-13,18H,5,7,11,14-17H2,1-4H3
InChIKeyGLWZFXAJOACXHM-UHFFFAOYSA-N
XLogP4.57
TPSA118.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.69
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 4-[4-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-6-propylpyrrolo[2,3-d]pyrimidin-2-yl]iminocyclohexa-1,5-dien-1-yl]piperazine-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 methyl 4-[4-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-6-propylpyrrolo[2,3-d]pyrimidin-2-yl]iminocyclohexa-1,5-dien-1-yl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[4-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-6-propylpyrrolo[2,3-d]pyrimidin-2-yl]iminocyclohexa-1,5-dien-1-yl]piperazine-1-carboxylate (CID 164793793) is methyl 4-[4-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-6-propylpyrrolo[2,3-d]pyrimidin-2-yl]iminocyclohexa-1,5-dien-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-6-propylpyrrolo[2,3-d]pyrimidin-2-yl]iminocyclohexa-1,5-dien-1-yl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[4-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-6-propylpyrrolo[2,3-d]pyrimidin-2-yl]iminocyclohexa-1,5-dien-1-yl]piperazine-1-carboxylate is CCCc1c(F)c2cnc(N=C3C=CC(N4CCN(C(=O)OC)CC4)=CC3)nc2n1-c1cccc(N=S(C)(C)=O)n1.
What is the InChIKey of methyl 4-[4-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-6-propylpyrrolo[2,3-d]pyrimidin-2-yl]iminocyclohexa-1,5-dien-1-yl]piperazine-1-carboxylate?
The InChIKey is GLWZFXAJOACXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O3S/c1-5-7-22-25(29)21-18-30-27(33-26(21)37(22)24-9-6-8-23(32-24)34-41(3,4)39)31-19-10-12-20(13-11-19)35-14-16-36(17-15-35)28(38)40-2/h6,8-10,12-13,18H,5,7,11,14-17H2,1-4H3.
What are the key properties of methyl 4-[4-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-6-propylpyrrolo[2,3-d]pyrimidin-2-yl]iminocyclohexa-1,5-dien-1-yl]piperazine-1-carboxylate?
methyl 4-[4-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-6-propylpyrrolo[2,3-d]pyrimidin-2-yl]iminocyclohexa-1,5-dien-1-yl]piperazine-1-carboxylate has a molecular weight of 580.69 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-6-propylpyrrolo[2,3-d]pyrimidin-2-yl]iminocyclohexa-1,5-dien-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 164793793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).