2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

C23H22N6O2 — CID 59174312

IUPAC2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(=O)NC2CC2)c1
InChIInChI=1S/C23H22N6O2/c1-2-20(30)25-17-9-6-10-18(13-17)26-21-19(22(31)27-16-11-12-16)14-24-23(29-21)28-15-7-4-3-5-8-15/h2-10,13-14,16H,1,11-12H2,(H,25,30)(H,27,31)(H2,24,26,28,29)
InChIKeyFKLZHEFUQKMNLE-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.98
Rot. Bonds8

About 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 59174312) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
PubChem CID59174312
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(=O)NC2CC2)c1
InChIInChI=1S/C23H22N6O2/c1-2-20(30)25-17-9-6-10-18(13-17)26-21-19(22(31)27-16-11-12-16)14-24-23(29-21)28-15-7-4-3-5-8-15/h2-10,13-14,16H,1,11-12H2,(H,25,30)(H,27,31)(H2,24,26,28,29)
InChIKeyFKLZHEFUQKMNLE-UHFFFAOYSA-N
XLogP3.98
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (CID 59174312) is 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(=O)NC2CC2)c1.
What is the InChIKey of 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The InChIKey is FKLZHEFUQKMNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-2-20(30)25-17-9-6-10-18(13-17)26-21-19(22(31)27-16-11-12-16)14-24-23(29-21)28-15-7-4-3-5-8-15/h2-10,13-14,16H,1,11-12H2,(H,25,30)(H,27,31)(H2,24,26,28,29).
What are the key properties of 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide has a molecular weight of 414.47 g/mol, XLogP of 3.98, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 59174312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).