(E)-N-hydroxy-3-[4-[[2-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethylamino]methyl]phenyl]prop-2-enamide

C19H21N5O2 — CID 53364277

IUPAC(E)-N-hydroxy-3-[4-[[2-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethylamino]methyl]phenyl]prop-2-enamide
SMILESCc1[nH]c2ncncc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C19H21N5O2/c1-13-16(17-11-21-12-22-19(17)23-13)8-9-20-10-15-4-2-14(3-5-15)6-7-18(25)24-26/h2-7,11-12,20,26H,8-10H2,1H3,(H,24,25)(H,21,22,23)/b7-6+
InChIKeyZZDSCSPHZQSMEQ-VOTSOKGWSA-N
MW351.41 g/mol
LogP2.12
Rot. Bonds7

About (E)-N-hydroxy-3-[4-[[2-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethylamino]methyl]phenyl]prop-2-enamide

(E)-N-hydroxy-3-[4-[[2-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethylamino]methyl]phenyl]prop-2-enamide (PubChem CID 53364277) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[[2-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethylamino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[4-[[2-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethylamino]methyl]phenyl]prop-2-enamide
PubChem CID53364277
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name(E)-N-hydroxy-3-[4-[[2-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethylamino]methyl]phenyl]prop-2-enamide
SMILESCc1[nH]c2ncncc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C19H21N5O2/c1-13-16(17-11-21-12-22-19(17)23-13)8-9-20-10-15-4-2-14(3-5-15)6-7-18(25)24-26/h2-7,11-12,20,26H,8-10H2,1H3,(H,24,25)(H,21,22,23)/b7-6+
InChIKeyZZDSCSPHZQSMEQ-VOTSOKGWSA-N
XLogP2.12
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;hydrate
CID 76972289
ethane;(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 156839616
(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate
CID 158441021
(E)-3-[4-[[2-(2,3-dimethyl-1H-indol-5-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;ethane
CID 144858739
(E)-3-[4-[[2-(6-hydroxy-2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 118753189
(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N',N'-dipropylprop-2-enehydrazide
CID 155539715
(E)-N-hydroxy-3-[4-[[2-(1H-pyrrolo[3,2-c]pyridin-4-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 74539142
methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate;oxalic acid
CID 134521573
(E)-3-[4-[[2-(1,2-dimethylindol-6-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 74538888
(E)-N-hydroxy-3-[2-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 87306269
(E)-3-[4-[[2-(9H-carbazol-1-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118150430
(E)-N-hydroxy-3-[4-[[2-(9H-pyrido[2,3-b]indol-6-yl)ethylamino]methyl]phenyl]prop-2-enamide;(3Z)-penta-1,3-diene
CID 144858685

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[4-[[2-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethylamino]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[4-[[2-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethylamino]methyl]phenyl]prop-2-enamide (CID 53364277) is (E)-N-hydroxy-3-[4-[[2-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethylamino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[4-[[2-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethylamino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[4-[[2-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethylamino]methyl]phenyl]prop-2-enamide is Cc1[nH]c2ncncc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1.
What is the InChIKey of (E)-N-hydroxy-3-[4-[[2-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethylamino]methyl]phenyl]prop-2-enamide?
The InChIKey is ZZDSCSPHZQSMEQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-13-16(17-11-21-12-22-19(17)23-13)8-9-20-10-15-4-2-14(3-5-15)6-7-18(25)24-26/h2-7,11-12,20,26H,8-10H2,1H3,(H,24,25)(H,21,22,23)/b7-6+.
What are the key properties of (E)-N-hydroxy-3-[4-[[2-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethylamino]methyl]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[4-[[2-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethylamino]methyl]phenyl]prop-2-enamide has a molecular weight of 351.41 g/mol, XLogP of 2.12, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[4-[[2-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethylamino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 53364277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).