N-[4-[[4-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide

C24H19ClN8O — CID 170699248

IUPACN-[4-[[4-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Cn2cc(Nc3ncc(Cl)c(-c4n[nH]c5ccccc45)n3)cn2)cc1
InChIInChI=1S/C24H19ClN8O/c1-2-21(34)28-16-9-7-15(8-10-16)13-33-14-17(11-27-33)29-24-26-12-19(25)23(30-24)22-18-5-3-4-6-20(18)31-32-22/h2-12,14H,1,13H2,(H,28,34)(H,31,32)(H,26,29,30)
InChIKeyYHTMMZCQRJUVMH-UHFFFAOYSA-N
MW470.92 g/mol
LogP4.79
Rot. Bonds7

About N-[4-[[4-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide

N-[4-[[4-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide (PubChem CID 170699248) has the molecular formula C24H19ClN8O and a molecular weight of 470.92 g/mol. Its IUPAC name is N-[4-[[4-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[4-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide
PubChem CID170699248
Molecular FormulaC24H19ClN8O
Molecular Weight470.92 g/mol
Exact Mass470.14
IUPAC NameN-[4-[[4-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Cn2cc(Nc3ncc(Cl)c(-c4n[nH]c5ccccc45)n3)cn2)cc1
InChIInChI=1S/C24H19ClN8O/c1-2-21(34)28-16-9-7-15(8-10-16)13-33-14-17(11-27-33)29-24-26-12-19(25)23(30-24)22-18-5-3-4-6-20(18)31-32-22/h2-12,14H,1,13H2,(H,28,34)(H,31,32)(H,26,29,30)
InChIKeyYHTMMZCQRJUVMH-UHFFFAOYSA-N
XLogP4.79
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.92
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 170699203
N-[4-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide
CID 170699264
tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-(prop-2-enoylamino)phenyl]methyl]carbamate;methane;prop-2-enoyl chloride
CID 159051566
N-[3-[[[5-chloro-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 122184730
N-[4-[(4-aminopyrazol-1-yl)methyl]phenyl]prop-2-enamide
CID 170699202
N-[3-[[[2-[[1-(3-amino-2-oxopropyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 123483383
5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 170699278
(3R,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-methyl-N-[[4-(prop-2-enoylamino)phenyl]methyl]piperidine-3-carboxamide
CID 118024711
2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-phenyl-4-(prop-2-enoylamino)benzamide
CID 163280829
N-[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 162663326
5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-amine
CID 170699240
N-[1-[[4-(ethylaminomethyl)phenyl]methyl]pyrazol-4-yl]-1H-indazole-3-carboxamide
CID 71259502

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[[4-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide (CID 170699248) is N-[4-[[4-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[[4-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[[4-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Cn2cc(Nc3ncc(Cl)c(-c4n[nH]c5ccccc45)n3)cn2)cc1.
What is the InChIKey of N-[4-[[4-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is YHTMMZCQRJUVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN8O/c1-2-21(34)28-16-9-7-15(8-10-16)13-33-14-17(11-27-33)29-24-26-12-19(25)23(30-24)22-18-5-3-4-6-20(18)31-32-22/h2-12,14H,1,13H2,(H,28,34)(H,31,32)(H,26,29,30).
What are the key properties of N-[4-[[4-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide?
N-[4-[[4-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 470.92 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 170699248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).