2-[3-isocyano-1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile

C26H27N9O — CID 58014446

IUPAC2-[3-isocyano-1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile
SMILES[C-]#[N+]C1CC(CC#N)(n2cc(-c3ccnc(Nc4ccc(C(=O)N5CCN(C)CC5)cc4)n3)cn2)C1
InChIInChI=1S/C26H27N9O/c1-28-22-15-26(16-22,8-9-27)35-18-20(17-30-35)23-7-10-29-25(32-23)31-21-5-3-19(4-6-21)24(36)34-13-11-33(2)12-14-34/h3-7,10,17-18,22H,8,11-16H2,2H3,(H,29,31,32)
InChIKeyTUBCNTSJOWYFJE-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.16
Rot. Bonds6

About 2-[3-isocyano-1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile

2-[3-isocyano-1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile (PubChem CID 58014446) has the molecular formula C26H27N9O and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-[3-isocyano-1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile.

Molecular Properties

Compound Name2-[3-isocyano-1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile
PubChem CID58014446
Molecular FormulaC26H27N9O
Molecular Weight481.56 g/mol
Exact Mass481.23
IUPAC Name2-[3-isocyano-1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile
SMILES[C-]#[N+]C1CC(CC#N)(n2cc(-c3ccnc(Nc4ccc(C(=O)N5CCN(C)CC5)cc4)n3)cn2)C1
InChIInChI=1S/C26H27N9O/c1-28-22-15-26(16-22,8-9-27)35-18-20(17-30-35)23-7-10-29-25(32-23)31-21-5-3-19(4-6-21)24(36)34-13-11-33(2)12-14-34/h3-7,10,17-18,22H,8,11-16H2,2H3,(H,29,31,32)
InChIKeyTUBCNTSJOWYFJE-UHFFFAOYSA-N
XLogP3.16
TPSA107.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[1-[1-(cyanomethyl)-3-isocyanocyclobutyl]pyrazol-4-yl]pyrimidin-2-yl]amino]benzoic acid
CID 58014600
3-(cyanomethyl)-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
CID 69032406
2-[1-ethylsulfonyl-3-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 58014558
2-[1-ethylsulfonyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 58014452
3-methyl-3-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]hexanedinitrile
CID 174627914
3-(cyanomethyl)-3-[4-[2-(4-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
CID 68757818
3-cyclopropyl-3-[4-[2-[4-(4-hydroxypiperidine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014406
5-[[4-[1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxamide
CID 166995595
2-[1-cyclopropylsulfonyl-3-[4-[2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 58014413
2-[1-cyclopropylsulfonyl-4-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile
CID 58014333
(3R)-1-[4-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]pyrrolidine-3-carbonitrile
CID 58014315
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
CID 58716618

Frequently Asked Questions

What is the IUPAC name of 2-[3-isocyano-1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?
The IUPAC name of 2-[3-isocyano-1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile (CID 58014446) is 2-[3-isocyano-1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile.
What is the SMILES notation for 2-[3-isocyano-1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?
The canonical SMILES for 2-[3-isocyano-1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile is [C-]#[N+]C1CC(CC#N)(n2cc(-c3ccnc(Nc4ccc(C(=O)N5CCN(C)CC5)cc4)n3)cn2)C1.
What is the InChIKey of 2-[3-isocyano-1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?
The InChIKey is TUBCNTSJOWYFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O/c1-28-22-15-26(16-22,8-9-27)35-18-20(17-30-35)23-7-10-29-25(32-23)31-21-5-3-19(4-6-21)24(36)34-13-11-33(2)12-14-34/h3-7,10,17-18,22H,8,11-16H2,2H3,(H,29,31,32).
What are the key properties of 2-[3-isocyano-1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?
2-[3-isocyano-1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile has a molecular weight of 481.56 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-isocyano-1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile is sourced from PubChem (CID 58014446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).