5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

C21H15ClN8O2 — CID 170699278

IUPAC5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4c[nH]c5ncccc45)n3)cn2)cc1
InChIInChI=1S/C21H15ClN8O2/c22-18-10-25-21(28-19(18)17-9-24-20-16(17)2-1-7-23-20)27-14-8-26-29(12-14)11-13-3-5-15(6-4-13)30(31)32/h1-10,12H,11H2,(H,23,24)(H,25,27,28)
InChIKeyFXOVPYBZQSOHSM-UHFFFAOYSA-N
MW446.86 g/mol
LogP4.57
Rot. Bonds6

About 5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 170699278) has the molecular formula C21H15ClN8O2 and a molecular weight of 446.86 g/mol. Its IUPAC name is 5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
PubChem CID170699278
Molecular FormulaC21H15ClN8O2
Molecular Weight446.86 g/mol
Exact Mass446.10
IUPAC Name5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4c[nH]c5ncccc45)n3)cn2)cc1
InChIInChI=1S/C21H15ClN8O2/c22-18-10-25-21(28-19(18)17-9-24-20-16(17)2-1-7-23-20)27-14-8-26-29(12-14)11-13-3-5-15(6-4-13)30(31)32/h1-10,12H,11H2,(H,23,24)(H,25,27,28)
InChIKeyFXOVPYBZQSOHSM-UHFFFAOYSA-N
XLogP4.57
TPSA127.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.86
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-amine
CID 170699240
5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine
CID 170699340
5-chloro-2-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine
CID 170699244
(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
tert-butyl 3-[[5-chloro-2-[[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]pyrazole-1-carboxylate
CID 170699321
N-[4-[[4-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide
CID 170699248
4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[5-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]pyrimidin-2-amine
CID 170699239
[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone
CID 139379861
5-chloro-4-(1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine
CID 156576120
5-chloro-4-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
CID 171352788
(4-aminophenyl)-[4-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 122542085
5-chloro-4-(1H-indol-3-yl)-N-[1-(1-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 175982786

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (CID 170699278) is 5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is O=[N+]([O-])c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4c[nH]c5ncccc45)n3)cn2)cc1.
What is the InChIKey of 5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The InChIKey is FXOVPYBZQSOHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN8O2/c22-18-10-25-21(28-19(18)17-9-24-20-16(17)2-1-7-23-20)27-14-8-26-29(12-14)11-13-3-5-15(6-4-13)30(31)32/h1-10,12H,11H2,(H,23,24)(H,25,27,28).
What are the key properties of 5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 446.86 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 170699278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).