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

C25H21N7O2 — CID 90225891

IUPACN-[3-[6-amino-5-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide
SMILESC=C(C#N)C(=O)Nc1cccc(Oc2ncnc(N)c2-c2cnn(Cc3cccc(C)c3)c2)c1
InChIInChI=1S/C25H21N7O2/c1-16-5-3-6-18(9-16)13-32-14-19(12-30-32)22-23(27)28-15-29-25(22)34-21-8-4-7-20(10-21)31-24(33)17(2)11-26/h3-10,12,14-15H,2,13H2,1H3,(H,31,33)(H2,27,28,29)
InChIKeyKPGPAGKKAPTMQJ-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.09
Rot. Bonds7

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

N-[3-[6-amino-5-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide (PubChem CID 90225891) has the molecular formula C25H21N7O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is N-[3-[6-amino-5-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-amino-5-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide
PubChem CID90225891
Molecular FormulaC25H21N7O2
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC NameN-[3-[6-amino-5-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide
SMILESC=C(C#N)C(=O)Nc1cccc(Oc2ncnc(N)c2-c2cnn(Cc3cccc(C)c3)c2)c1
InChIInChI=1S/C25H21N7O2/c1-16-5-3-6-18(9-16)13-32-14-19(12-30-32)22-23(27)28-15-29-25(22)34-21-8-4-7-20(10-21)31-24(33)17(2)11-26/h3-10,12,14-15H,2,13H2,1H3,(H,31,33)(H2,27,28,29)
InChIKeyKPGPAGKKAPTMQJ-UHFFFAOYSA-N
XLogP4.09
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoic acid
CID 123706835
N-[3-[6-amino-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 71473852
4-[4-[4-amino-6-[[2-(2-cyanoprop-2-enoyl)-2-azaspiro[3.3]heptan-6-yl]amino]pyrimidin-5-yl]phenoxy]benzonitrile;methyl 3-[[4-[4-amino-6-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoate
CID 144646408
3-(difluoromethoxy)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19336243
1-[(3-methylphenyl)methyl]pyrazol-4-amine
CID 7017120
4-cyano-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 39853571
3-amino-N-[1-[[3-(2-methylprop-2-enoylamino)phenyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 155212808
N-[3-[6-amino-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-chloroacetamide
CID 89266824
5-[(2-bromophenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19336198
1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanone
CID 62727631
2-cyano-N-(3-ethoxyphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 3769070
2,5-dimethyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19336310

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-5-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide?
The IUPAC name of N-[3-[6-amino-5-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide (CID 90225891) is N-[3-[6-amino-5-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for N-[3-[6-amino-5-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for N-[3-[6-amino-5-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide is C=C(C#N)C(=O)Nc1cccc(Oc2ncnc(N)c2-c2cnn(Cc3cccc(C)c3)c2)c1.
What is the InChIKey of N-[3-[6-amino-5-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide?
The InChIKey is KPGPAGKKAPTMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O2/c1-16-5-3-6-18(9-16)13-32-14-19(12-30-32)22-23(27)28-15-29-25(22)34-21-8-4-7-20(10-21)31-24(33)17(2)11-26/h3-10,12,14-15H,2,13H2,1H3,(H,31,33)(H2,27,28,29).
What are the key properties of N-[3-[6-amino-5-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide?
N-[3-[6-amino-5-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide has a molecular weight of 451.49 g/mol, XLogP of 4.09, 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-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 90225891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).