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

C21H24ClN7 — CID 155665833

IUPAC5-chloro-4-N-(2-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
SMILESCc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1Cl
InChIInChI=1S/C21H24ClN7/c1-15-5-3-4-6-18(15)25-20-17(22)14-24-21(27-20)26-19-8-7-16(13-23-19)29-11-9-28(2)10-12-29/h3-8,13-14H,9-12H2,1-2H3,(H2,23,24,25,26,27)
InChIKeySKKBWFDITHTKEW-UHFFFAOYSA-N
MW409.93 g/mol
LogP4.07
Rot. Bonds5

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

5-chloro-4-N-(2-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine (PubChem CID 155665833) has the molecular formula C21H24ClN7 and a molecular weight of 409.93 g/mol. Its IUPAC name is 5-chloro-4-N-(2-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
PubChem CID155665833
Molecular FormulaC21H24ClN7
Molecular Weight409.93 g/mol
Exact Mass409.18
IUPAC Name5-chloro-4-N-(2-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
SMILESCc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1Cl
InChIInChI=1S/C21H24ClN7/c1-15-5-3-4-6-18(15)25-20-17(22)14-24-21(27-20)26-19-8-7-16(13-23-19)29-11-9-28(2)10-12-29/h3-8,13-14H,9-12H2,1-2H3,(H2,23,24,25,26,27)
InChIKeySKKBWFDITHTKEW-UHFFFAOYSA-N
XLogP4.07
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.93
LogP ≤ 54.07
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-(2-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine (CID 155665833) is 5-chloro-4-N-(2-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine is Cc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1Cl.
What is the InChIKey of 5-chloro-4-N-(2-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
The InChIKey is SKKBWFDITHTKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7/c1-15-5-3-4-6-18(15)25-20-17(22)14-24-21(27-20)26-19-8-7-16(13-23-19)29-11-9-28(2)10-12-29/h3-8,13-14H,9-12H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 5-chloro-4-N-(2-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
5-chloro-4-N-(2-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine has a molecular weight of 409.93 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155665833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).