N-[3-[6-amino-5-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C24H19N7O2 — CID 86721769

IUPACN-[3-[6-amino-5-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2cnn(Cc3ccc(C#N)cc3)c2)c1
InChIInChI=1S/C24H19N7O2/c1-2-21(32)30-19-4-3-5-20(10-19)33-24-22(23(26)27-15-28-24)18-12-29-31(14-18)13-17-8-6-16(11-25)7-9-17/h2-10,12,14-15H,1,13H2,(H,30,32)(H2,26,27,28)
InChIKeyKUDSYOPRJYQCRE-UHFFFAOYSA-N
MW437.46 g/mol
LogP3.76
Rot. Bonds7

About N-[3-[6-amino-5-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[6-amino-5-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 86721769) has the molecular formula C24H19N7O2 and a molecular weight of 437.46 g/mol. Its IUPAC name is N-[3-[6-amino-5-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-amino-5-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID86721769
Molecular FormulaC24H19N7O2
Molecular Weight437.46 g/mol
Exact Mass437.16
IUPAC NameN-[3-[6-amino-5-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2cnn(Cc3ccc(C#N)cc3)c2)c1
InChIInChI=1S/C24H19N7O2/c1-2-21(32)30-19-4-3-5-20(10-19)33-24-22(23(26)27-15-28-24)18-12-29-31(14-18)13-17-8-6-16(11-25)7-9-17/h2-10,12,14-15H,1,13H2,(H,30,32)(H2,26,27,28)
InChIKeyKUDSYOPRJYQCRE-UHFFFAOYSA-N
XLogP3.76
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.76
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-5-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-amino-5-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 86721769) is N-[3-[6-amino-5-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-amino-5-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-amino-5-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2cnn(Cc3ccc(C#N)cc3)c2)c1.
What is the InChIKey of N-[3-[6-amino-5-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is KUDSYOPRJYQCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N7O2/c1-2-21(32)30-19-4-3-5-20(10-19)33-24-22(23(26)27-15-28-24)18-12-29-31(14-18)13-17-8-6-16(11-25)7-9-17/h2-10,12,14-15H,1,13H2,(H,30,32)(H2,26,27,28).
What are the key properties of N-[3-[6-amino-5-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[6-amino-5-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 437.46 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-5-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 86721769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).