N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide

C26H30N8O2 — CID 162648031

IUPACN-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(/C=C/c2nc(Nc3cc(C4COC4)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C26H30N8O2/c1-3-26(35)27-20-7-4-18(5-8-20)6-9-22-28-23(15-25(30-22)34-12-10-33(2)11-13-34)29-24-14-21(31-32-24)19-16-36-17-19/h3-9,14-15,19H,1,10-13,16-17H2,2H3,(H,27,35)(H2,28,29,30,31,32)/b9-6+
InChIKeyCBVPCYSGKBDENB-RMKNXTFCSA-N
MW486.58 g/mol
LogP3.10
Rot. Bonds8

About N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide

N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide (PubChem CID 162648031) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
PubChem CID162648031
Molecular FormulaC26H30N8O2
Molecular Weight486.58 g/mol
Exact Mass486.25
IUPAC NameN-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(/C=C/c2nc(Nc3cc(C4COC4)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C26H30N8O2/c1-3-26(35)27-20-7-4-18(5-8-20)6-9-22-28-23(15-25(30-22)34-12-10-33(2)11-13-34)29-24-14-21(31-32-24)19-16-36-17-19/h3-9,14-15,19H,1,10-13,16-17H2,2H3,(H,27,35)(H2,28,29,30,31,32)/b9-6+
InChIKeyCBVPCYSGKBDENB-RMKNXTFCSA-N
XLogP3.10
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide (CID 162648031) is N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(/C=C/c2nc(Nc3cc(C4COC4)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.
What is the InChIKey of N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide?
The InChIKey is CBVPCYSGKBDENB-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-3-26(35)27-20-7-4-18(5-8-20)6-9-22-28-23(15-25(30-22)34-12-10-33(2)11-13-34)29-24-14-21(31-32-24)19-16-36-17-19/h3-9,14-15,19H,1,10-13,16-17H2,2H3,(H,27,35)(H2,28,29,30,31,32)/b9-6+.
What are the key properties of N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide?
N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide has a molecular weight of 486.58 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 162648031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).