(E)-4-(dimethylamino)-N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]but-2-enamide

C28H33N9O2 — CID 122186152

IUPAC(E)-4-(dimethylamino)-N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C)CC3)n2)c1
InChIInChI=1S/C28H33N9O2/c1-35(2)13-7-12-26(38)29-20-8-6-9-21(18-20)39-28-31-24(19-25(32-28)37-16-14-36(3)15-17-37)30-27-22-10-4-5-11-23(22)33-34-27/h4-12,18-19H,13-17H2,1-3H3,(H,29,38)(H2,30,31,32,33,34)/b12-7+
InChIKeyADAREYJDNCHIMX-KPKJPENVSA-N
MW527.63 g/mol
LogP3.70
Rot. Bonds9

About (E)-4-(dimethylamino)-N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]but-2-enamide

(E)-4-(dimethylamino)-N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]but-2-enamide (PubChem CID 122186152) has the molecular formula C28H33N9O2 and a molecular weight of 527.63 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]but-2-enamide
PubChem CID122186152
Molecular FormulaC28H33N9O2
Molecular Weight527.63 g/mol
Exact Mass527.28
IUPAC Name(E)-4-(dimethylamino)-N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C)CC3)n2)c1
InChIInChI=1S/C28H33N9O2/c1-35(2)13-7-12-26(38)29-20-8-6-9-21(18-20)39-28-31-24(19-25(32-28)37-16-14-36(3)15-17-37)30-27-22-10-4-5-11-23(22)33-34-27/h4-12,18-19H,13-17H2,1-3H3,(H,29,38)(H2,30,31,32,33,34)/b12-7+
InChIKeyADAREYJDNCHIMX-KPKJPENVSA-N
XLogP3.70
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 (E)-4-(dimethylamino)-N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]but-2-enamide (CID 122186152) is (E)-4-(dimethylamino)-N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]but-2-enamide is CN(C)C/C=C/C(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C)CC3)n2)c1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]but-2-enamide?
The InChIKey is ADAREYJDNCHIMX-KPKJPENVSA-N. The full InChI is InChI=1S/C28H33N9O2/c1-35(2)13-7-12-26(38)29-20-8-6-9-21(18-20)39-28-31-24(19-25(32-28)37-16-14-36(3)15-17-37)30-27-22-10-4-5-11-23(22)33-34-27/h4-12,18-19H,13-17H2,1-3H3,(H,29,38)(H2,30,31,32,33,34)/b12-7+.
What are the key properties of (E)-4-(dimethylamino)-N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]but-2-enamide has a molecular weight of 527.63 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]but-2-enamide is sourced from PubChem (CID 122186152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).