1-[8-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one

C26H39N9O — CID 162663545

IUPAC1-[8-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC2(CCN(c3nc(Nc4cc(C(C)C)[nH]n4)cc(N4CCN(C)CC4)n3)CC2)C1
InChIInChI=1S/C26H39N9O/c1-5-24(36)35-11-8-26(18-35)6-9-34(10-7-26)25-28-21(27-22-16-20(19(2)3)30-31-22)17-23(29-25)33-14-12-32(4)13-15-33/h5,16-17,19H,1,6-15,18H2,2-4H3,(H2,27,28,29,30,31)
InChIKeyPPNGNWHDUJIBOF-UHFFFAOYSA-N
MW493.66 g/mol
LogP2.82
Rot. Bonds6

About 1-[8-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one

1-[8-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one (PubChem CID 162663545) has the molecular formula C26H39N9O and a molecular weight of 493.66 g/mol. Its IUPAC name is 1-[8-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[8-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one
PubChem CID162663545
Molecular FormulaC26H39N9O
Molecular Weight493.66 g/mol
Exact Mass493.33
IUPAC Name1-[8-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC2(CCN(c3nc(Nc4cc(C(C)C)[nH]n4)cc(N4CCN(C)CC4)n3)CC2)C1
InChIInChI=1S/C26H39N9O/c1-5-24(36)35-11-8-26(18-35)6-9-34(10-7-26)25-28-21(27-22-16-20(19(2)3)30-31-22)17-23(29-25)33-14-12-32(4)13-15-33/h5,16-17,19H,1,6-15,18H2,2-4H3,(H2,27,28,29,30,31)
InChIKeyPPNGNWHDUJIBOF-UHFFFAOYSA-N
XLogP2.82
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[8-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-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-[8-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[8-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one (CID 162663545) is 1-[8-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[8-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[8-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one is C=CC(=O)N1CCC2(CCN(c3nc(Nc4cc(C(C)C)[nH]n4)cc(N4CCN(C)CC4)n3)CC2)C1.
What is the InChIKey of 1-[8-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one?
The InChIKey is PPNGNWHDUJIBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N9O/c1-5-24(36)35-11-8-26(18-35)6-9-34(10-7-26)25-28-21(27-22-16-20(19(2)3)30-31-22)17-23(29-25)33-14-12-32(4)13-15-33/h5,16-17,19H,1,6-15,18H2,2-4H3,(H2,27,28,29,30,31).
What are the key properties of 1-[8-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one?
1-[8-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one has a molecular weight of 493.66 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 162663545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).