4-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-pyridinyl]-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine

C22H26ClN7 — CID 656967

IUPAC4-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-pyridinyl]-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine
SMILESCc1ccc(Nc2nccc(-c3ccnc(N4CCN(CCN)CC4)c3)n2)cc1Cl
InChIInChI=1S/C22H26ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-5,7-8,14-15H,6,9-13,24H2,1H3,(H,26,27,28)
InChIKeyRHOOHUMOHVIXEF-UHFFFAOYSA-N
MW423.95 g/mol
LogP3.32
Rot. Bonds6

About 4-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-pyridinyl]-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine

4-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-pyridinyl]-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine (PubChem CID 656967) has the molecular formula C22H26ClN7 and a molecular weight of 423.95 g/mol. Its IUPAC name is 4-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-pyridinyl]-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-pyridinyl]-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine
PubChem CID656967
Molecular FormulaC22H26ClN7
Molecular Weight423.95 g/mol
Exact Mass423.19
IUPAC Name4-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-pyridinyl]-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine
SMILESCc1ccc(Nc2nccc(-c3ccnc(N4CCN(CCN)CC4)c3)n2)cc1Cl
InChIInChI=1S/C22H26ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-5,7-8,14-15H,6,9-13,24H2,1H3,(H,26,27,28)
InChIKeyRHOOHUMOHVIXEF-UHFFFAOYSA-N
XLogP3.32
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
CID 112896430
4-(2-morpholin-4-yl-4-pyridinyl)-N-phenylpyrimidin-2-amine
CID 71458570
N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-amine
CID 112936313
N-(3,4-dichlorophenyl)-4-morpholin-4-ylpyrimidin-2-amine
CID 112886522
4-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine
CID 112888270
N-(3-chloro-4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112888005
2-N-(3-chloro-4-methylphenyl)-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890332
4-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 164836748
N-(3-chloro-4-fluorophenyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884544
N-(3-chloro-4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
CID 112896431
2-N-(3-chloro-4-methylphenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881848
N-(3,4-dichlorophenyl)-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine
CID 66503169

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-pyridinyl]-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-pyridinyl]-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine (CID 656967) is 4-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-pyridinyl]-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-pyridinyl]-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-pyridinyl]-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine is Cc1ccc(Nc2nccc(-c3ccnc(N4CCN(CCN)CC4)c3)n2)cc1Cl.
What is the InChIKey of 4-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-pyridinyl]-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine?
The InChIKey is RHOOHUMOHVIXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-5,7-8,14-15H,6,9-13,24H2,1H3,(H,26,27,28).
What are the key properties of 4-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-pyridinyl]-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine?
4-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-pyridinyl]-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine has a molecular weight of 423.95 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-pyridinyl]-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 656967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).