5-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]piperidin-1-yl]-N-hydroxypentanamide

C29H33ClN6O5 — CID 86292116

IUPAC5-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]piperidin-1-yl]-N-hydroxypentanamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OC4CCN(CCCCC(=O)NO)CC4)cc3)ncc2Cl)c1
InChIInChI=1S/C29H33ClN6O5/c1-2-26(37)32-21-6-5-7-24(18-21)41-28-25(30)19-31-29(34-28)33-20-9-11-22(12-10-20)40-23-13-16-36(17-14-23)15-4-3-8-27(38)35-39/h2,5-7,9-12,18-19,23,39H,1,3-4,8,13-17H2,(H,32,37)(H,35,38)(H,31,33,34)
InChIKeyNQIZDKXAYCKPQN-UHFFFAOYSA-N
MW581.07 g/mol
LogP5.31
Rot. Bonds13

About 5-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]piperidin-1-yl]-N-hydroxypentanamide

5-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]piperidin-1-yl]-N-hydroxypentanamide (PubChem CID 86292116) has the molecular formula C29H33ClN6O5 and a molecular weight of 581.07 g/mol. Its IUPAC name is 5-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]piperidin-1-yl]-N-hydroxypentanamide.

Molecular Properties

Compound Name5-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]piperidin-1-yl]-N-hydroxypentanamide
PubChem CID86292116
Molecular FormulaC29H33ClN6O5
Molecular Weight581.07 g/mol
Exact Mass580.22
IUPAC Name5-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]piperidin-1-yl]-N-hydroxypentanamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OC4CCN(CCCCC(=O)NO)CC4)cc3)ncc2Cl)c1
InChIInChI=1S/C29H33ClN6O5/c1-2-26(37)32-21-6-5-7-24(18-21)41-28-25(30)19-31-29(34-28)33-20-9-11-22(12-10-20)40-23-13-16-36(17-14-23)15-4-3-8-27(38)35-39/h2,5-7,9-12,18-19,23,39H,1,3-4,8,13-17H2,(H,32,37)(H,35,38)(H,31,33,34)
InChIKeyNQIZDKXAYCKPQN-UHFFFAOYSA-N
XLogP5.31
TPSA137.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.07
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}

Analyze 5-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]piperidin-1-yl]-N-hydroxypentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]butyl]-N-hydroxybenzamide
CID 86292311
N-[3-[5-chloro-2-[2-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 154985414
1-[4-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]piperidin-1-yl]prop-2-en-1-one
CID 72703144
N-[3-[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 53319302
1-[3-[3-(2-anilino-5-chloropyrimidin-4-yl)oxyanilino]azetidin-1-yl]prop-2-en-1-one
CID 141326168
N-[3-[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 57336221
N-[3-[2-[4-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 157380579
butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate
CID 175743473
1-[3-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 72703146
N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 59504910
4-[[5-chloro-4-[3-[(1-prop-2-enoylazetidin-3-yl)amino]phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 72702953
N-[3-[5-chloro-2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(2-methylpropyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 159652493

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]piperidin-1-yl]-N-hydroxypentanamide?
The IUPAC name of 5-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]piperidin-1-yl]-N-hydroxypentanamide (CID 86292116) is 5-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]piperidin-1-yl]-N-hydroxypentanamide.
What is the SMILES notation for 5-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]piperidin-1-yl]-N-hydroxypentanamide?
The canonical SMILES for 5-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]piperidin-1-yl]-N-hydroxypentanamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OC4CCN(CCCCC(=O)NO)CC4)cc3)ncc2Cl)c1.
What is the InChIKey of 5-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]piperidin-1-yl]-N-hydroxypentanamide?
The InChIKey is NQIZDKXAYCKPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O5/c1-2-26(37)32-21-6-5-7-24(18-21)41-28-25(30)19-31-29(34-28)33-20-9-11-22(12-10-20)40-23-13-16-36(17-14-23)15-4-3-8-27(38)35-39/h2,5-7,9-12,18-19,23,39H,1,3-4,8,13-17H2,(H,32,37)(H,35,38)(H,31,33,34).
What are the key properties of 5-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]piperidin-1-yl]-N-hydroxypentanamide?
5-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]piperidin-1-yl]-N-hydroxypentanamide has a molecular weight of 581.07 g/mol, XLogP of 5.31, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]piperidin-1-yl]-N-hydroxypentanamide is sourced from PubChem (CID 86292116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).