5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine

C19H20ClFN8O2 — CID 163280959

IUPAC5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine
SMILESCN1CCC(n2cc(Nc3ncc(Cl)c(Nc4cc([N+](=O)[O-])ccc4F)n3)cn2)CC1
InChIInChI=1S/C19H20ClFN8O2/c1-27-6-4-13(5-7-27)28-11-12(9-23-28)24-19-22-10-15(20)18(26-19)25-17-8-14(29(30)31)2-3-16(17)21/h2-3,8-11,13H,4-7H2,1H3,(H2,22,24,25,26)
InChIKeySPOKXBSINGQAGO-UHFFFAOYSA-N
MW446.87 g/mol
LogP4.13
Rot. Bonds6

About 5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine

5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine (PubChem CID 163280959) has the molecular formula C19H20ClFN8O2 and a molecular weight of 446.87 g/mol. Its IUPAC name is 5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine
PubChem CID163280959
Molecular FormulaC19H20ClFN8O2
Molecular Weight446.87 g/mol
Exact Mass446.14
IUPAC Name5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine
SMILESCN1CCC(n2cc(Nc3ncc(Cl)c(Nc4cc([N+](=O)[O-])ccc4F)n3)cn2)CC1
InChIInChI=1S/C19H20ClFN8O2/c1-27-6-4-13(5-7-27)28-11-12(9-23-28)24-19-22-10-15(20)18(26-19)25-17-8-14(29(30)31)2-3-16(17)21/h2-3,8-11,13H,4-7H2,1H3,(H2,22,24,25,26)
InChIKeySPOKXBSINGQAGO-UHFFFAOYSA-N
XLogP4.13
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[5-chloro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxypropanamide
CID 141728810
7-[4-[[5-chloro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide
CID 141728813
4-[4-[[5-chloro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxybutanamide
CID 141728843
8-[4-[[5-chloro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyoctanamide
CID 141728845
5-[4-[[5-chloro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxypentanamide
CID 141728867
6-[4-[[5-chloro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyhexanamide
CID 141728873
5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(triazol-1-yl)phenyl]pyrimidine-2,4-diamine
CID 122180037
2-N-[3-(4-chloropyrazol-1-yl)phenyl]-5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine
CID 122180041
5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-phenylpyrimidine-2,4-diamine
CID 49830515
5-chloro-4-N-(4-fluorophenyl)-2-N-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine
CID 155514191
N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 117908425
4-[(3R)-3-methyl-4-(3-nitrophenyl)piperazin-1-yl]-2-(1-methyl-1H-pyrazol-4-yl)pyrimidine-5-carbonitrile
CID 151712895

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine (CID 163280959) is 5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine is CN1CCC(n2cc(Nc3ncc(Cl)c(Nc4cc([N+](=O)[O-])ccc4F)n3)cn2)CC1.
What is the InChIKey of 5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine?
The InChIKey is SPOKXBSINGQAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN8O2/c1-27-6-4-13(5-7-27)28-11-12(9-23-28)24-19-22-10-15(20)18(26-19)25-17-8-14(29(30)31)2-3-16(17)21/h2-3,8-11,13H,4-7H2,1H3,(H2,22,24,25,26).
What are the key properties of 5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine?
5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine has a molecular weight of 446.87 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-fluoro-5-nitrophenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 163280959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).