cyclohexylmethyl 4-[[5-fluoro-4-[3-[[(2Z,4Z)-hexa-2,4-dienoyl]amino]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C29H36FN5O3 — CID 172592239

IUPACcyclohexylmethyl 4-[[5-fluoro-4-[3-[[(2Z,4Z)-hexa-2,4-dienoyl]amino]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESC/C=C\C=C/C(=O)Nc1cccc(-c2nc(NC3CCN(C(=O)OCC4CCCCC4)CC3)ncc2F)c1
InChIInChI=1S/C29H36FN5O3/c1-2-3-5-13-26(36)32-24-12-8-11-22(18-24)27-25(30)19-31-28(34-27)33-23-14-16-35(17-15-23)29(37)38-20-21-9-6-4-7-10-21/h2-3,5,8,11-13,18-19,21,23H,4,6-7,9-10,14-17,20H2,1H3,(H,32,36)(H,31,33,34)/b3-2-,13-5-
InChIKeyZKAODXPSJSJOGQ-WUCWQLRMSA-N
MW521.64 g/mol
LogP5.95
Rot. Bonds8

About cyclohexylmethyl 4-[[5-fluoro-4-[3-[[(2Z,4Z)-hexa-2,4-dienoyl]amino]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

cyclohexylmethyl 4-[[5-fluoro-4-[3-[[(2Z,4Z)-hexa-2,4-dienoyl]amino]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 172592239) has the molecular formula C29H36FN5O3 and a molecular weight of 521.64 g/mol. Its IUPAC name is cyclohexylmethyl 4-[[5-fluoro-4-[3-[[(2Z,4Z)-hexa-2,4-dienoyl]amino]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 4-[[5-fluoro-4-[3-[[(2Z,4Z)-hexa-2,4-dienoyl]amino]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID172592239
Molecular FormulaC29H36FN5O3
Molecular Weight521.64 g/mol
Exact Mass521.28
IUPAC Namecyclohexylmethyl 4-[[5-fluoro-4-[3-[[(2Z,4Z)-hexa-2,4-dienoyl]amino]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESC/C=C\C=C/C(=O)Nc1cccc(-c2nc(NC3CCN(C(=O)OCC4CCCCC4)CC3)ncc2F)c1
InChIInChI=1S/C29H36FN5O3/c1-2-3-5-13-26(36)32-24-12-8-11-22(18-24)27-25(30)19-31-28(34-27)33-23-14-16-35(17-15-23)29(37)38-20-21-9-6-4-7-10-21/h2-3,5,8,11-13,18-19,21,23H,4,6-7,9-10,14-17,20H2,1H3,(H,32,36)(H,31,33,34)/b3-2-,13-5-
InChIKeyZKAODXPSJSJOGQ-WUCWQLRMSA-N
XLogP5.95
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 4-[[5-fluoro-4-[3-[[(2Z,4Z)-hexa-2,4-dienoyl]amino]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of cyclohexylmethyl 4-[[5-fluoro-4-[3-[[(2Z,4Z)-hexa-2,4-dienoyl]amino]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 172592239) is cyclohexylmethyl 4-[[5-fluoro-4-[3-[[(2Z,4Z)-hexa-2,4-dienoyl]amino]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for cyclohexylmethyl 4-[[5-fluoro-4-[3-[[(2Z,4Z)-hexa-2,4-dienoyl]amino]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for cyclohexylmethyl 4-[[5-fluoro-4-[3-[[(2Z,4Z)-hexa-2,4-dienoyl]amino]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is C/C=C\C=C/C(=O)Nc1cccc(-c2nc(NC3CCN(C(=O)OCC4CCCCC4)CC3)ncc2F)c1.
What is the InChIKey of cyclohexylmethyl 4-[[5-fluoro-4-[3-[[(2Z,4Z)-hexa-2,4-dienoyl]amino]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is ZKAODXPSJSJOGQ-WUCWQLRMSA-N. The full InChI is InChI=1S/C29H36FN5O3/c1-2-3-5-13-26(36)32-24-12-8-11-22(18-24)27-25(30)19-31-28(34-27)33-23-14-16-35(17-15-23)29(37)38-20-21-9-6-4-7-10-21/h2-3,5,8,11-13,18-19,21,23H,4,6-7,9-10,14-17,20H2,1H3,(H,32,36)(H,31,33,34)/b3-2-,13-5-.
What are the key properties of cyclohexylmethyl 4-[[5-fluoro-4-[3-[[(2Z,4Z)-hexa-2,4-dienoyl]amino]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
cyclohexylmethyl 4-[[5-fluoro-4-[3-[[(2Z,4Z)-hexa-2,4-dienoyl]amino]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 521.64 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 4-[[5-fluoro-4-[3-[[(2Z,4Z)-hexa-2,4-dienoyl]amino]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 172592239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).