N-[3-[[5-cyano-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-prop-2-enoylamino]phenyl]prop-2-enamide

C23H19N7O3 — CID 59174623

IUPACN-[3-[[5-cyano-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-prop-2-enoylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(N(C(=O)C=C)c2nc(Nc3ccc(OC)nc3)ncc2C#N)c1
InChIInChI=1S/C23H19N7O3/c1-4-19(31)27-16-7-6-8-18(11-16)30(21(32)5-2)22-15(12-24)13-26-23(29-22)28-17-9-10-20(33-3)25-14-17/h4-11,13-14H,1-2H2,3H3,(H,27,31)(H,26,28,29)
InChIKeyJQZJSVYLROQXIC-UHFFFAOYSA-N
MW441.45 g/mol
LogP3.47
Rot. Bonds8

About N-[3-[[5-cyano-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-prop-2-enoylamino]phenyl]prop-2-enamide

N-[3-[[5-cyano-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-prop-2-enoylamino]phenyl]prop-2-enamide (PubChem CID 59174623) has the molecular formula C23H19N7O3 and a molecular weight of 441.45 g/mol. Its IUPAC name is N-[3-[[5-cyano-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-prop-2-enoylamino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-cyano-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-prop-2-enoylamino]phenyl]prop-2-enamide
PubChem CID59174623
Molecular FormulaC23H19N7O3
Molecular Weight441.45 g/mol
Exact Mass441.15
IUPAC NameN-[3-[[5-cyano-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-prop-2-enoylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(N(C(=O)C=C)c2nc(Nc3ccc(OC)nc3)ncc2C#N)c1
InChIInChI=1S/C23H19N7O3/c1-4-19(31)27-16-7-6-8-18(11-16)30(21(32)5-2)22-15(12-24)13-26-23(29-22)28-17-9-10-20(33-3)25-14-17/h4-11,13-14H,1-2H2,3H3,(H,27,31)(H,26,28,29)
InChIKeyJQZJSVYLROQXIC-UHFFFAOYSA-N
XLogP3.47
TPSA133.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 89432656
N-[3-[[5-(1,1-difluoropentyl)-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide
CID 139565426
N-[3-[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59174589
N-cyclopropyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 59174427
N-[3-cyano-4-[3-(dimethylamino)anilino]quinolin-6-yl]prop-2-enamide
CID 22466730
N-[3-[5-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide
CID 123407762
N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide
CID 90244576
N-[3-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174686
N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 123854016
N-[4-[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491746
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
N-[3-[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966797

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-cyano-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-prop-2-enoylamino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-cyano-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-prop-2-enoylamino]phenyl]prop-2-enamide (CID 59174623) is N-[3-[[5-cyano-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-prop-2-enoylamino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-cyano-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-prop-2-enoylamino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-cyano-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-prop-2-enoylamino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(N(C(=O)C=C)c2nc(Nc3ccc(OC)nc3)ncc2C#N)c1.
What is the InChIKey of N-[3-[[5-cyano-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-prop-2-enoylamino]phenyl]prop-2-enamide?
The InChIKey is JQZJSVYLROQXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O3/c1-4-19(31)27-16-7-6-8-18(11-16)30(21(32)5-2)22-15(12-24)13-26-23(29-22)28-17-9-10-20(33-3)25-14-17/h4-11,13-14H,1-2H2,3H3,(H,27,31)(H,26,28,29).
What are the key properties of N-[3-[[5-cyano-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-prop-2-enoylamino]phenyl]prop-2-enamide?
N-[3-[[5-cyano-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-prop-2-enoylamino]phenyl]prop-2-enamide has a molecular weight of 441.45 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-cyano-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-prop-2-enoylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 59174623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).