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

C20H22ClN7 — CID 155665847

IUPAC5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-phenylpyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4)n3)nc2)CC1
InChIInChI=1S/C20H22ClN7/c1-27-9-11-28(12-10-27)16-7-8-18(22-13-16)25-20-23-14-17(21)19(26-20)24-15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H2,22,23,24,25,26)
InChIKeyWAPRNUXTJDENKW-UHFFFAOYSA-N
MW395.90 g/mol
LogP3.76
Rot. Bonds5

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

5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-phenylpyrimidine-2,4-diamine (PubChem CID 155665847) has the molecular formula C20H22ClN7 and a molecular weight of 395.90 g/mol. Its IUPAC name is 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-phenylpyrimidine-2,4-diamine
PubChem CID155665847
Molecular FormulaC20H22ClN7
Molecular Weight395.90 g/mol
Exact Mass395.16
IUPAC Name5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-phenylpyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4)n3)nc2)CC1
InChIInChI=1S/C20H22ClN7/c1-27-9-11-28(12-10-27)16-7-8-18(22-13-16)25-20-23-14-17(21)19(26-20)24-15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H2,22,23,24,25,26)
InChIKeyWAPRNUXTJDENKW-UHFFFAOYSA-N
XLogP3.76
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.90
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-phenylpyrimidine-2,4-diamine (CID 155665847) is 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-phenylpyrimidine-2,4-diamine is CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4)n3)nc2)CC1.
What is the InChIKey of 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-phenylpyrimidine-2,4-diamine?
The InChIKey is WAPRNUXTJDENKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7/c1-27-9-11-28(12-10-27)16-7-8-18(22-13-16)25-20-23-14-17(21)19(26-20)24-15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H2,22,23,24,25,26).
What are the key properties of 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-phenylpyrimidine-2,4-diamine?
5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-phenylpyrimidine-2,4-diamine has a molecular weight of 395.90 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 155665847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).