(E)-N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide

C19H21N7O — CID 155556321

IUPAC(E)-N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(CNc2cc(Nc3cnn(C)c3)ncn2)c1
InChIInChI=1S/C19H21N7O/c1-3-5-19(27)25-15-7-4-6-14(8-15)10-20-17-9-18(22-13-21-17)24-16-11-23-26(2)12-16/h3-9,11-13H,10H2,1-2H3,(H,25,27)(H2,20,21,22,24)/b5-3+
InChIKeyGXAMADMEMDRBID-HWKANZROSA-N
MW363.43 g/mol
LogP3.08
Rot. Bonds7

About (E)-N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide

(E)-N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide (PubChem CID 155556321) has the molecular formula C19H21N7O and a molecular weight of 363.43 g/mol. Its IUPAC name is (E)-N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide
PubChem CID155556321
Molecular FormulaC19H21N7O
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Name(E)-N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(CNc2cc(Nc3cnn(C)c3)ncn2)c1
InChIInChI=1S/C19H21N7O/c1-3-5-19(27)25-15-7-4-6-14(8-15)10-20-17-9-18(22-13-21-17)24-16-11-23-26(2)12-16/h3-9,11-13H,10H2,1-2H3,(H,25,27)(H2,20,21,22,24)/b5-3+
InChIKeyGXAMADMEMDRBID-HWKANZROSA-N
XLogP3.08
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide with MolForge

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Related Compounds

(E)-N-[4-[[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide
CID 155567447
(E)-N-[3-(1-methylpyrazol-4-yl)phenyl]but-2-enamide
CID 110478051
(E)-N-[3-(hydroxymethyl)phenyl]but-2-enamide
CID 60630094
N-[3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112860975
6-N-[(3-methylphenyl)methyl]-4-N-phenylpyrimidine-4,6-diamine
CID 112859074
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
(E)-N-[3-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-2-enamide
CID 162662254
6-[[3-(propanoylamino)phenyl]methylamino]pyrimidine-4-carboxamide
CID 154795861
3-[[(1-methylpyrazol-4-yl)amino]methyl]phenol
CID 19627574
(E)-N-[3-[[[5-[[(3R)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]but-2-enamide
CID 170599160
6-N-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]pyrimidine-4,6-diamine
CID 80817082
N-[4-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112860976

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide?
The IUPAC name of (E)-N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide (CID 155556321) is (E)-N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide.
What is the SMILES notation for (E)-N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide?
The canonical SMILES for (E)-N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide is C/C=C/C(=O)Nc1cccc(CNc2cc(Nc3cnn(C)c3)ncn2)c1.
What is the InChIKey of (E)-N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide?
The InChIKey is GXAMADMEMDRBID-HWKANZROSA-N. The full InChI is InChI=1S/C19H21N7O/c1-3-5-19(27)25-15-7-4-6-14(8-15)10-20-17-9-18(22-13-21-17)24-16-11-23-26(2)12-16/h3-9,11-13H,10H2,1-2H3,(H,25,27)(H2,20,21,22,24)/b5-3+.
What are the key properties of (E)-N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide?
(E)-N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide has a molecular weight of 363.43 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide is sourced from PubChem (CID 155556321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).