(E)-N-[4-[[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide

C26H31N7O — CID 155567447

IUPAC(E)-N-[4-[[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1ccc(CNc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)cc1
InChIInChI=1S/C26H31N7O/c1-3-4-26(34)31-22-7-5-20(6-8-22)18-27-24-17-25(29-19-28-24)30-21-9-11-23(12-10-21)33-15-13-32(2)14-16-33/h3-12,17,19H,13-16,18H2,1-2H3,(H,31,34)(H2,27,28,29,30)/b4-3+
InChIKeyPQUKVMAVTZDURV-ONEGZZNKSA-N
MW457.58 g/mol
LogP4.10
Rot. Bonds8

About (E)-N-[4-[[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide

(E)-N-[4-[[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide (PubChem CID 155567447) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is (E)-N-[4-[[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide
PubChem CID155567447
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC Name(E)-N-[4-[[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1ccc(CNc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)cc1
InChIInChI=1S/C26H31N7O/c1-3-4-26(34)31-22-7-5-20(6-8-22)18-27-24-17-25(29-19-28-24)30-21-9-11-23(12-10-21)33-15-13-32(2)14-16-33/h3-12,17,19H,13-16,18H2,1-2H3,(H,31,34)(H2,27,28,29,30)/b4-3+
InChIKeyPQUKVMAVTZDURV-ONEGZZNKSA-N
XLogP4.10
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[4-[[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide with MolForge

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Related Compounds

6-N-[(4-fluorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
CID 112859815
(E)-N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide
CID 155556321
(E)-N-[3-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-2-enamide
CID 162662254
6-N-[(4-methoxyphenyl)methyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112860298
N-[4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 112860025
N-[3-[[[6-[4-[4-[2-[4-[3-methoxy-4-[[6-[[3-(prop-2-enoylamino)phenyl]methylamino]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 123303315
N-[4-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112860976
4-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866957
N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(pentylamino)pyrimidine-4-carboxamide
CID 109354483
4-(benzylamino)-6-[4-(4-methyl-1,4-diazepan-1-yl)anilino]pyridine-3-carboxamide
CID 67422223
6-(benzylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109346582
4-N-cycloheptyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
CID 112863913

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide?
The IUPAC name of (E)-N-[4-[[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide (CID 155567447) is (E)-N-[4-[[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide.
What is the SMILES notation for (E)-N-[4-[[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide?
The canonical SMILES for (E)-N-[4-[[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide is C/C=C/C(=O)Nc1ccc(CNc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)cc1.
What is the InChIKey of (E)-N-[4-[[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide?
The InChIKey is PQUKVMAVTZDURV-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H31N7O/c1-3-4-26(34)31-22-7-5-20(6-8-22)18-27-24-17-25(29-19-28-24)30-21-9-11-23(12-10-21)33-15-13-32(2)14-16-33/h3-12,17,19H,13-16,18H2,1-2H3,(H,31,34)(H2,27,28,29,30)/b4-3+.
What are the key properties of (E)-N-[4-[[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide?
(E)-N-[4-[[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide has a molecular weight of 457.58 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide is sourced from PubChem (CID 155567447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).