4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-[2-(prop-2-enoylamino)ethyl]pyrimidine-5-carboxamide

C22H22ClN7O3 — CID 57342205

IUPAC4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-[2-(prop-2-enoylamino)ethyl]pyrimidine-5-carboxamide
SMILESC=CC(=O)NCCNC(=O)c1c(N)ncnc1Nc1ccc(OCc2ccccn2)c(Cl)c1
InChIInChI=1S/C22H22ClN7O3/c1-2-18(31)26-9-10-27-22(32)19-20(24)28-13-29-21(19)30-14-6-7-17(16(23)11-14)33-12-15-5-3-4-8-25-15/h2-8,11,13H,1,9-10,12H2,(H,26,31)(H,27,32)(H3,24,28,29,30)
InChIKeyKBDHDXAAHCMNHX-UHFFFAOYSA-N
MW467.92 g/mol
LogP2.46
Rot. Bonds10

About 4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-[2-(prop-2-enoylamino)ethyl]pyrimidine-5-carboxamide

4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-[2-(prop-2-enoylamino)ethyl]pyrimidine-5-carboxamide (PubChem CID 57342205) has the molecular formula C22H22ClN7O3 and a molecular weight of 467.92 g/mol. Its IUPAC name is 4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-[2-(prop-2-enoylamino)ethyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-[2-(prop-2-enoylamino)ethyl]pyrimidine-5-carboxamide
PubChem CID57342205
Molecular FormulaC22H22ClN7O3
Molecular Weight467.92 g/mol
Exact Mass467.15
IUPAC Name4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-[2-(prop-2-enoylamino)ethyl]pyrimidine-5-carboxamide
SMILESC=CC(=O)NCCNC(=O)c1c(N)ncnc1Nc1ccc(OCc2ccccn2)c(Cl)c1
InChIInChI=1S/C22H22ClN7O3/c1-2-18(31)26-9-10-27-22(32)19-20(24)28-13-29-21(19)30-14-6-7-17(16(23)11-14)33-12-15-5-3-4-8-25-15/h2-8,11,13H,1,9-10,12H2,(H,26,31)(H,27,32)(H3,24,28,29,30)
InChIKeyKBDHDXAAHCMNHX-UHFFFAOYSA-N
XLogP2.46
TPSA144.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.92
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-[2-(prop-2-enoylamino)ethyl]pyrimidine-5-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-[2-(prop-2-enoylamino)ethyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-[2-(prop-2-enoylamino)ethyl]pyrimidine-5-carboxamide (CID 57342205) is 4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-[2-(prop-2-enoylamino)ethyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-[2-(prop-2-enoylamino)ethyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-[2-(prop-2-enoylamino)ethyl]pyrimidine-5-carboxamide is C=CC(=O)NCCNC(=O)c1c(N)ncnc1Nc1ccc(OCc2ccccn2)c(Cl)c1.
What is the InChIKey of 4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-[2-(prop-2-enoylamino)ethyl]pyrimidine-5-carboxamide?
The InChIKey is KBDHDXAAHCMNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O3/c1-2-18(31)26-9-10-27-22(32)19-20(24)28-13-29-21(19)30-14-6-7-17(16(23)11-14)33-12-15-5-3-4-8-25-15/h2-8,11,13H,1,9-10,12H2,(H,26,31)(H,27,32)(H3,24,28,29,30).
What are the key properties of 4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-[2-(prop-2-enoylamino)ethyl]pyrimidine-5-carboxamide?
4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-[2-(prop-2-enoylamino)ethyl]pyrimidine-5-carboxamide has a molecular weight of 467.92 g/mol, XLogP of 2.46, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-[2-(prop-2-enoylamino)ethyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 57342205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).