4-(4-methylpiperazin-1-yl)-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]but-2-yn-1-one

C31H35N7O2 — CID 130426472

IUPAC4-(4-methylpiperazin-1-yl)-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]but-2-yn-1-one
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1cncnc1NC1CCN(C(=O)C#CCN2CCN(C)CC2)CC1
InChIInChI=1S/C31H35N7O2/c1-36-18-20-37(21-19-36)15-5-8-29(39)38-16-13-25(14-17-38)35-31-28(22-33-23-34-31)30(32)24-9-11-27(12-10-24)40-26-6-3-2-4-7-26/h2-4,6-7,9-12,22-23,25,32H,13-21H2,1H3,(H,33,34,35)/b32-30+
InChIKeyKOXGKASUXZFHDS-NHQGMKOOSA-N
MW537.67 g/mol
LogP3.34
Rot. Bonds7

About 4-(4-methylpiperazin-1-yl)-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]but-2-yn-1-one

4-(4-methylpiperazin-1-yl)-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]but-2-yn-1-one (PubChem CID 130426472) has the molecular formula C31H35N7O2 and a molecular weight of 537.67 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]but-2-yn-1-one
PubChem CID130426472
Molecular FormulaC31H35N7O2
Molecular Weight537.67 g/mol
Exact Mass537.29
IUPAC Name4-(4-methylpiperazin-1-yl)-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]but-2-yn-1-one
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1cncnc1NC1CCN(C(=O)C#CCN2CCN(C)CC2)CC1
InChIInChI=1S/C31H35N7O2/c1-36-18-20-37(21-19-36)15-5-8-29(39)38-16-13-25(14-17-38)35-31-28(22-33-23-34-31)30(32)24-9-11-27(12-10-24)40-26-6-3-2-4-7-26/h2-4,6-7,9-12,22-23,25,32H,13-21H2,1H3,(H,33,34,35)/b32-30+
InChIKeyKOXGKASUXZFHDS-NHQGMKOOSA-N
XLogP3.34
TPSA97.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.67
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(4-methylpiperazin-1-yl)-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]but-2-yn-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyclopropyl-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one
CID 130426893
(1-pent-2-ynoylpiperidin-4-yl)-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanium
CID 163607342
1-[(2R)-2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one
CID 130426884
(Z)-4-(dimethylamino)-3-methylsulfanyl-1-[6-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]but-2-en-1-one
CID 130426956
4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 167479973
[(2R)-1-but-2-ynoylazetidin-2-yl]methyl-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanide
CID 163759598
(E)-4-(dimethylamino)-1-[2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]but-2-en-1-one
CID 145368642
1-[(3R)-3-[[5-(3-methyl-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 130426838
(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[methyl-(1-methylpiperidin-4-yl)amino]but-2-en-1-one
CID 144509666
1-(4-methylpiperazin-1-yl)ethanone;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine
CID 178016273
tert-butyl 3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 163936243
4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane
CID 167480287

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]but-2-yn-1-one?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]but-2-yn-1-one (CID 130426472) is 4-(4-methylpiperazin-1-yl)-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]but-2-yn-1-one is [H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1cncnc1NC1CCN(C(=O)C#CCN2CCN(C)CC2)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]but-2-yn-1-one?
The InChIKey is KOXGKASUXZFHDS-NHQGMKOOSA-N. The full InChI is InChI=1S/C31H35N7O2/c1-36-18-20-37(21-19-36)15-5-8-29(39)38-16-13-25(14-17-38)35-31-28(22-33-23-34-31)30(32)24-9-11-27(12-10-24)40-26-6-3-2-4-7-26/h2-4,6-7,9-12,22-23,25,32H,13-21H2,1H3,(H,33,34,35)/b32-30+.
What are the key properties of 4-(4-methylpiperazin-1-yl)-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]but-2-yn-1-one?
4-(4-methylpiperazin-1-yl)-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]but-2-yn-1-one has a molecular weight of 537.67 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 130426472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).