3-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-N-methoxycyclohexane-1-carboxamide

C22H26ClN5O3 — CID 161462350

IUPAC3-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-N-methoxycyclohexane-1-carboxamide
SMILESC=CC(=O)Cc1ccccc1Nc1nc(NC2CCCC(C(=O)NOC)C2)ncc1Cl
InChIInChI=1S/C22H26ClN5O3/c1-3-17(29)12-14-7-4-5-10-19(14)26-20-18(23)13-24-22(27-20)25-16-9-6-8-15(11-16)21(30)28-31-2/h3-5,7,10,13,15-16H,1,6,8-9,11-12H2,2H3,(H,28,30)(H2,24,25,26,27)
InChIKeyWBZDEIPTXUAJLQ-UHFFFAOYSA-N
MW443.94 g/mol
LogP3.82
Rot. Bonds9

About 3-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-N-methoxycyclohexane-1-carboxamide

3-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-N-methoxycyclohexane-1-carboxamide (PubChem CID 161462350) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is 3-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-N-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-N-methoxycyclohexane-1-carboxamide
PubChem CID161462350
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC Name3-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-N-methoxycyclohexane-1-carboxamide
SMILESC=CC(=O)Cc1ccccc1Nc1nc(NC2CCCC(C(=O)NOC)C2)ncc1Cl
InChIInChI=1S/C22H26ClN5O3/c1-3-17(29)12-14-7-4-5-10-19(14)26-20-18(23)13-24-22(27-20)25-16-9-6-8-15(11-16)21(30)28-31-2/h3-5,7,10,13,15-16H,1,6,8-9,11-12H2,2H3,(H,28,30)(H2,24,25,26,27)
InChIKeyWBZDEIPTXUAJLQ-UHFFFAOYSA-N
XLogP3.82
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-N-methoxycyclohexane-1-carboxamide?
The IUPAC name of 3-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-N-methoxycyclohexane-1-carboxamide (CID 161462350) is 3-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-N-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for 3-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-N-methoxycyclohexane-1-carboxamide?
The canonical SMILES for 3-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-N-methoxycyclohexane-1-carboxamide is C=CC(=O)Cc1ccccc1Nc1nc(NC2CCCC(C(=O)NOC)C2)ncc1Cl.
What is the InChIKey of 3-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-N-methoxycyclohexane-1-carboxamide?
The InChIKey is WBZDEIPTXUAJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-3-17(29)12-14-7-4-5-10-19(14)26-20-18(23)13-24-22(27-20)25-16-9-6-8-15(11-16)21(30)28-31-2/h3-5,7,10,13,15-16H,1,6,8-9,11-12H2,2H3,(H,28,30)(H2,24,25,26,27).
What are the key properties of 3-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-N-methoxycyclohexane-1-carboxamide?
3-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-N-methoxycyclohexane-1-carboxamide has a molecular weight of 443.94 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-N-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 161462350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).