acetylene;7-(2,3-difluorophenyl)-4-N,5,5-trimethyl-2-N-[[(6-methylpyrimidin-4-yl)-propan-2-ylamino]methyl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C26H32F2N8 — CID 145440481

IUPACacetylene;7-(2,3-difluorophenyl)-4-N,5,5-trimethyl-2-N-[[(6-methylpyrimidin-4-yl)-propan-2-ylamino]methyl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESC#C.CNc1nc(NCN(c2cc(C)ncn2)C(C)C)nc2c1C(C)(C)CN2c1cccc(F)c1F
InChIInChI=1S/C24H30F2N8.C2H2/c1-14(2)34(18-10-15(3)28-12-29-18)13-30-23-31-21(27-6)19-22(32-23)33(11-24(19,4)5)17-9-7-8-16(25)20(17)26;1-2/h7-10,12,14H,11,13H2,1-6H3,(H2,27,30,31,32);1-2H
InChIKeyXXVFPLNENOXFSP-UHFFFAOYSA-N
MW494.59 g/mol
LogP4.86
Rot. Bonds7

About acetylene;7-(2,3-difluorophenyl)-4-N,5,5-trimethyl-2-N-[[(6-methylpyrimidin-4-yl)-propan-2-ylamino]methyl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

acetylene;7-(2,3-difluorophenyl)-4-N,5,5-trimethyl-2-N-[[(6-methylpyrimidin-4-yl)-propan-2-ylamino]methyl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 145440481) has the molecular formula C26H32F2N8 and a molecular weight of 494.59 g/mol. Its IUPAC name is acetylene;7-(2,3-difluorophenyl)-4-N,5,5-trimethyl-2-N-[[(6-methylpyrimidin-4-yl)-propan-2-ylamino]methyl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Nameacetylene;7-(2,3-difluorophenyl)-4-N,5,5-trimethyl-2-N-[[(6-methylpyrimidin-4-yl)-propan-2-ylamino]methyl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID145440481
Molecular FormulaC26H32F2N8
Molecular Weight494.59 g/mol
Exact Mass494.27
IUPAC Nameacetylene;7-(2,3-difluorophenyl)-4-N,5,5-trimethyl-2-N-[[(6-methylpyrimidin-4-yl)-propan-2-ylamino]methyl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESC#C.CNc1nc(NCN(c2cc(C)ncn2)C(C)C)nc2c1C(C)(C)CN2c1cccc(F)c1F
InChIInChI=1S/C24H30F2N8.C2H2/c1-14(2)34(18-10-15(3)28-12-29-18)13-30-23-31-21(27-6)19-22(32-23)33(11-24(19,4)5)17-9-7-8-16(25)20(17)26;1-2/h7-10,12,14H,11,13H2,1-6H3,(H2,27,30,31,32);1-2H
InChIKeyXXVFPLNENOXFSP-UHFFFAOYSA-N
XLogP4.86
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;7-(2,3-difluorophenyl)-4-N,5,5-trimethyl-2-N-[[(6-methylpyrimidin-4-yl)-propan-2-ylamino]methyl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine 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 acetylene;7-(2,3-difluorophenyl)-4-N,5,5-trimethyl-2-N-[[(6-methylpyrimidin-4-yl)-propan-2-ylamino]methyl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of acetylene;7-(2,3-difluorophenyl)-4-N,5,5-trimethyl-2-N-[[(6-methylpyrimidin-4-yl)-propan-2-ylamino]methyl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 145440481) is acetylene;7-(2,3-difluorophenyl)-4-N,5,5-trimethyl-2-N-[[(6-methylpyrimidin-4-yl)-propan-2-ylamino]methyl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for acetylene;7-(2,3-difluorophenyl)-4-N,5,5-trimethyl-2-N-[[(6-methylpyrimidin-4-yl)-propan-2-ylamino]methyl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for acetylene;7-(2,3-difluorophenyl)-4-N,5,5-trimethyl-2-N-[[(6-methylpyrimidin-4-yl)-propan-2-ylamino]methyl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is C#C.CNc1nc(NCN(c2cc(C)ncn2)C(C)C)nc2c1C(C)(C)CN2c1cccc(F)c1F.
What is the InChIKey of acetylene;7-(2,3-difluorophenyl)-4-N,5,5-trimethyl-2-N-[[(6-methylpyrimidin-4-yl)-propan-2-ylamino]methyl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is XXVFPLNENOXFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N8.C2H2/c1-14(2)34(18-10-15(3)28-12-29-18)13-30-23-31-21(27-6)19-22(32-23)33(11-24(19,4)5)17-9-7-8-16(25)20(17)26;1-2/h7-10,12,14H,11,13H2,1-6H3,(H2,27,30,31,32);1-2H.
What are the key properties of acetylene;7-(2,3-difluorophenyl)-4-N,5,5-trimethyl-2-N-[[(6-methylpyrimidin-4-yl)-propan-2-ylamino]methyl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
acetylene;7-(2,3-difluorophenyl)-4-N,5,5-trimethyl-2-N-[[(6-methylpyrimidin-4-yl)-propan-2-ylamino]methyl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 494.59 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;7-(2,3-difluorophenyl)-4-N,5,5-trimethyl-2-N-[[(6-methylpyrimidin-4-yl)-propan-2-ylamino]methyl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 145440481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).