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

C21H24ClN7O — CID 155665853

IUPAC5-chloro-4-N-(4-methoxyphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1
InChIInChI=1S/C21H24ClN7O/c1-28-9-11-29(12-10-28)16-5-8-19(23-13-16)26-21-24-14-18(22)20(27-21)25-15-3-6-17(30-2)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyJJKRSPZQJWOKSJ-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.77
Rot. Bonds6

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

5-chloro-4-N-(4-methoxyphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine (PubChem CID 155665853) has the molecular formula C21H24ClN7O and a molecular weight of 425.92 g/mol. Its IUPAC name is 5-chloro-4-N-(4-methoxyphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(4-methoxyphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
PubChem CID155665853
Molecular FormulaC21H24ClN7O
Molecular Weight425.92 g/mol
Exact Mass425.17
IUPAC Name5-chloro-4-N-(4-methoxyphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1
InChIInChI=1S/C21H24ClN7O/c1-28-9-11-29(12-10-28)16-5-8-19(23-13-16)26-21-24-14-18(22)20(27-21)25-15-3-6-17(30-2)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyJJKRSPZQJWOKSJ-UHFFFAOYSA-N
XLogP3.77
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(4-methoxyphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(4-methoxyphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine (CID 155665853) is 5-chloro-4-N-(4-methoxyphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(4-methoxyphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(4-methoxyphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine is COc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1.
What is the InChIKey of 5-chloro-4-N-(4-methoxyphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
The InChIKey is JJKRSPZQJWOKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O/c1-28-9-11-29(12-10-28)16-5-8-19(23-13-16)26-21-24-14-18(22)20(27-21)25-15-3-6-17(30-2)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 5-chloro-4-N-(4-methoxyphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
5-chloro-4-N-(4-methoxyphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine has a molecular weight of 425.92 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(4-methoxyphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155665853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).