1-[3-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]pyrrolidin-1-yl]prop-2-en-1-one

C26H32N8O — CID 162660833

IUPAC1-[3-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2ccc(-c3nc(Nc4cc(C)[nH]n4)cc(N4CCN(C)CC4)n3)cc2)C1
InChIInChI=1S/C26H32N8O/c1-4-25(35)34-10-9-21(17-34)19-5-7-20(8-6-19)26-28-22(27-23-15-18(2)30-31-23)16-24(29-26)33-13-11-32(3)12-14-33/h4-8,15-16,21H,1,9-14,17H2,2-3H3,(H2,27,28,29,30,31)
InChIKeyBHIGBIGJIDWVOR-UHFFFAOYSA-N
MW472.60 g/mol
LogP3.17
Rot. Bonds6

About 1-[3-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 162660833) has the molecular formula C26H32N8O and a molecular weight of 472.60 g/mol. Its IUPAC name is 1-[3-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID162660833
Molecular FormulaC26H32N8O
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC Name1-[3-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2ccc(-c3nc(Nc4cc(C)[nH]n4)cc(N4CCN(C)CC4)n3)cc2)C1
InChIInChI=1S/C26H32N8O/c1-4-25(35)34-10-9-21(17-34)19-5-7-20(8-6-19)26-28-22(27-23-15-18(2)30-31-23)16-24(29-26)33-13-11-32(3)12-14-33/h4-8,15-16,21H,1,9-14,17H2,2-3H3,(H2,27,28,29,30,31)
InChIKeyBHIGBIGJIDWVOR-UHFFFAOYSA-N
XLogP3.17
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]pyrrolidin-1-yl]prop-2-en-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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 162660833) is 1-[3-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2ccc(-c3nc(Nc4cc(C)[nH]n4)cc(N4CCN(C)CC4)n3)cc2)C1.
What is the InChIKey of 1-[3-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is BHIGBIGJIDWVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O/c1-4-25(35)34-10-9-21(17-34)19-5-7-20(8-6-19)26-28-22(27-23-15-18(2)30-31-23)16-24(29-26)33-13-11-32(3)12-14-33/h4-8,15-16,21H,1,9-14,17H2,2-3H3,(H2,27,28,29,30,31).
What are the key properties of 1-[3-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 472.60 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162660833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).