N-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine

C22H27ClFN7 — CID 10094968

IUPACN-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1nccc(-c2c(-c3ccc(Cl)cc3F)n[nH]c2C2CCNCC2)n1
InChIInChI=1S/C22H27ClFN7/c1-31(2)12-11-27-22-26-10-7-18(28-22)19-20(14-5-8-25-9-6-14)29-30-21(19)16-4-3-15(23)13-17(16)24/h3-4,7,10,13-14,25H,5-6,8-9,11-12H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyKDNDNIBWCIMQCA-UHFFFAOYSA-N
MW443.96 g/mol
LogP3.77
Rot. Bonds7

About N-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine

N-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 10094968) has the molecular formula C22H27ClFN7 and a molecular weight of 443.96 g/mol. Its IUPAC name is N-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID10094968
Molecular FormulaC22H27ClFN7
Molecular Weight443.96 g/mol
Exact Mass443.20
IUPAC NameN-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1nccc(-c2c(-c3ccc(Cl)cc3F)n[nH]c2C2CCNCC2)n1
InChIInChI=1S/C22H27ClFN7/c1-31(2)12-11-27-22-26-10-7-18(28-22)19-20(14-5-8-25-9-6-14)29-30-21(19)16-4-3-15(23)13-17(16)24/h3-4,7,10,13-14,25H,5-6,8-9,11-12H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyKDNDNIBWCIMQCA-UHFFFAOYSA-N
XLogP3.77
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Sd-0006
CID 9865587
1-(5-(4-chlorophenyl)-4-(4-pyridinyl)-1H-pyrazol-3-yl)-4-methylpiperazine
CID 15541506
4-(5-chloro-3-isopropyl-1H-pyrazol-4-yl)-N-(5-(4-(dimethylamino)piperidin-1-yl)pyridin-2-yl)pyrimidin-2-amine
CID 49765254
Arylpyrazole, 28
CID 44143428
Arylpyrazole, 31
CID 44143431
4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-phenylpyrimidin-2-amine
CID 6539424
Pyrazolo[1,5-b]pyridazine deriv. 84
CID 6539426
1-[5-(4-chlorophenyl)-4-(4-pyridinyl)-1H-pyrazol-3-yl]-3,5-dimethylpiperazine
CID 9842184
1-[3-(4-chlorophenyl)-4-(pyridin-4-yl)-1H-pyrazol-5-yl]-3-methylpiperazine
CID 22037576
5-bromo-2-N-[(4-chlorophenyl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 24949091
Arylpyrazole, 20
CID 44143420
4-[3-(1-Methylethyl)-1h-Pyrazol-4-Yl]-N-(1-Methylpiperidin-4-Yl)pyrimidin-2-Amine
CID 49800099

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine (CID 10094968) is N-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1nccc(-c2c(-c3ccc(Cl)cc3F)n[nH]c2C2CCNCC2)n1.
What is the InChIKey of N-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is KDNDNIBWCIMQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN7/c1-31(2)12-11-27-22-26-10-7-18(28-22)19-20(14-5-8-25-9-6-14)29-30-21(19)16-4-3-15(23)13-17(16)24/h3-4,7,10,13-14,25H,5-6,8-9,11-12H2,1-2H3,(H,29,30)(H,26,27,28).
What are the key properties of N-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine?
N-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 443.96 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-chloro-2-fluorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 10094968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).