5-chloro-4-N-(4-ethylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine

C22H26ClN7 — CID 155665835

IUPAC5-chloro-4-N-(4-ethylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
SMILESCCc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1
InChIInChI=1S/C22H26ClN7/c1-3-16-4-6-17(7-5-16)26-21-19(23)15-25-22(28-21)27-20-9-8-18(14-24-20)30-12-10-29(2)11-13-30/h4-9,14-15H,3,10-13H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyDCWNCWYHYUMEFR-UHFFFAOYSA-N
MW423.95 g/mol
LogP4.33
Rot. Bonds6

About 5-chloro-4-N-(4-ethylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine

5-chloro-4-N-(4-ethylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine (PubChem CID 155665835) has the molecular formula C22H26ClN7 and a molecular weight of 423.95 g/mol. Its IUPAC name is 5-chloro-4-N-(4-ethylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(4-ethylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
PubChem CID155665835
Molecular FormulaC22H26ClN7
Molecular Weight423.95 g/mol
Exact Mass423.19
IUPAC Name5-chloro-4-N-(4-ethylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
SMILESCCc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1
InChIInChI=1S/C22H26ClN7/c1-3-16-4-6-17(7-5-16)26-21-19(23)15-25-22(28-21)27-20-9-8-18(14-24-20)30-12-10-29(2)11-13-30/h4-9,14-15H,3,10-13H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyDCWNCWYHYUMEFR-UHFFFAOYSA-N
XLogP4.33
TPSA69.21 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 ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(4-ethylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(4-ethylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine (CID 155665835) is 5-chloro-4-N-(4-ethylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(4-ethylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(4-ethylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine is CCc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1.
What is the InChIKey of 5-chloro-4-N-(4-ethylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
The InChIKey is DCWNCWYHYUMEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7/c1-3-16-4-6-17(7-5-16)26-21-19(23)15-25-22(28-21)27-20-9-8-18(14-24-20)30-12-10-29(2)11-13-30/h4-9,14-15H,3,10-13H2,1-2H3,(H2,24,25,26,27,28).
What are the key properties of 5-chloro-4-N-(4-ethylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
5-chloro-4-N-(4-ethylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine has a molecular weight of 423.95 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(4-ethylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155665835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).