3-[3-[4-[[3-[(dimethylamino)methyl]-5-(2-fluoro-3-methylbutan-2-yl)phenyl]-hydroxymethyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile

C35H44FN9O — CID 123416695

IUPAC3-[3-[4-[[3-[(dimethylamino)methyl]-5-(2-fluoro-3-methylbutan-2-yl)phenyl]-hydroxymethyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile
SMILESCC(C)C(C)(F)c1cc(CN(C)C)cc(C(O)N2CCN(C3CC(C=CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c1
InChIInChI=1S/C35H44FN9O/c1-24(2)34(3,36)28-16-25(21-42(4)5)15-26(17-28)33(46)44-13-11-43(12-14-44)29-18-35(19-29,8-6-9-37)45-22-27(20-41-45)31-30-7-10-38-32(30)40-23-39-31/h6-8,10,15-17,20,22-24,29,33,46H,11-14,18-19,21H2,1-5H3,(H,38,39,40)
InChIKeyYZWIRUOMXQVPRB-UHFFFAOYSA-N
MW625.80 g/mol
LogP4.97
Rot. Bonds10

About 3-[3-[4-[[3-[(dimethylamino)methyl]-5-(2-fluoro-3-methylbutan-2-yl)phenyl]-hydroxymethyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile

3-[3-[4-[[3-[(dimethylamino)methyl]-5-(2-fluoro-3-methylbutan-2-yl)phenyl]-hydroxymethyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile (PubChem CID 123416695) has the molecular formula C35H44FN9O and a molecular weight of 625.80 g/mol. Its IUPAC name is 3-[3-[4-[[3-[(dimethylamino)methyl]-5-(2-fluoro-3-methylbutan-2-yl)phenyl]-hydroxymethyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-[4-[[3-[(dimethylamino)methyl]-5-(2-fluoro-3-methylbutan-2-yl)phenyl]-hydroxymethyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile
PubChem CID123416695
Molecular FormulaC35H44FN9O
Molecular Weight625.80 g/mol
Exact Mass625.37
IUPAC Name3-[3-[4-[[3-[(dimethylamino)methyl]-5-(2-fluoro-3-methylbutan-2-yl)phenyl]-hydroxymethyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile
SMILESCC(C)C(C)(F)c1cc(CN(C)C)cc(C(O)N2CCN(C3CC(C=CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c1
InChIInChI=1S/C35H44FN9O/c1-24(2)34(3,36)28-16-25(21-42(4)5)15-26(17-28)33(46)44-13-11-43(12-14-44)29-18-35(19-29,8-6-9-37)45-22-27(20-41-45)31-30-7-10-38-32(30)40-23-39-31/h6-8,10,15-17,20,22-24,29,33,46H,11-14,18-19,21H2,1-5H3,(H,38,39,40)
InChIKeyYZWIRUOMXQVPRB-UHFFFAOYSA-N
XLogP4.97
TPSA113.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.80
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[3-[4-[[3-[(dimethylamino)methyl]-5-(2-fluoro-3-methylbutan-2-yl)phenyl]-hydroxymethyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile with MolForge

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Related Compounds

(2R)-2-[(2S)-4-[5-fluoro-3-(hydroxymethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
CID 53354478
[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridin-3-yl]methanol
CID 146597504
(3-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)phenyl)methanol
CID 71451823
US10544143, Example 307
CID 138686828
[3-[6-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-2-pyridinyl]-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-7-yl]methanol
CID 169074463
[(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[6-(trifluoromethyl)-3-pyridinyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methanol
CID 118720432
1-[2-amino-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol
CID 44595130
(6-(1H-indazol-4-ylamino)-5-(2-methyl-9H-purin-6-yl)pyridin-3-yl)methanol
CID 49785169
US11098041, Example 32
CID 121249889
US10071079, Example 400
CID 132272277
(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methanol
CID 138491301
US10544143, Example 306
CID 138687034

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[[3-[(dimethylamino)methyl]-5-(2-fluoro-3-methylbutan-2-yl)phenyl]-hydroxymethyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile?
The IUPAC name of 3-[3-[4-[[3-[(dimethylamino)methyl]-5-(2-fluoro-3-methylbutan-2-yl)phenyl]-hydroxymethyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile (CID 123416695) is 3-[3-[4-[[3-[(dimethylamino)methyl]-5-(2-fluoro-3-methylbutan-2-yl)phenyl]-hydroxymethyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile.
What is the SMILES notation for 3-[3-[4-[[3-[(dimethylamino)methyl]-5-(2-fluoro-3-methylbutan-2-yl)phenyl]-hydroxymethyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile?
The canonical SMILES for 3-[3-[4-[[3-[(dimethylamino)methyl]-5-(2-fluoro-3-methylbutan-2-yl)phenyl]-hydroxymethyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile is CC(C)C(C)(F)c1cc(CN(C)C)cc(C(O)N2CCN(C3CC(C=CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c1.
What is the InChIKey of 3-[3-[4-[[3-[(dimethylamino)methyl]-5-(2-fluoro-3-methylbutan-2-yl)phenyl]-hydroxymethyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile?
The InChIKey is YZWIRUOMXQVPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44FN9O/c1-24(2)34(3,36)28-16-25(21-42(4)5)15-26(17-28)33(46)44-13-11-43(12-14-44)29-18-35(19-29,8-6-9-37)45-22-27(20-41-45)31-30-7-10-38-32(30)40-23-39-31/h6-8,10,15-17,20,22-24,29,33,46H,11-14,18-19,21H2,1-5H3,(H,38,39,40).
What are the key properties of 3-[3-[4-[[3-[(dimethylamino)methyl]-5-(2-fluoro-3-methylbutan-2-yl)phenyl]-hydroxymethyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile?
3-[3-[4-[[3-[(dimethylamino)methyl]-5-(2-fluoro-3-methylbutan-2-yl)phenyl]-hydroxymethyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile has a molecular weight of 625.80 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[[3-[(dimethylamino)methyl]-5-(2-fluoro-3-methylbutan-2-yl)phenyl]-hydroxymethyl]piperazin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]prop-2-enenitrile is sourced from PubChem (CID 123416695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).