5-chloro-4-N-(3-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine

C21H24ClN7 — CID 155665859

IUPAC5-chloro-4-N-(3-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
SMILESCc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1
InChIInChI=1S/C21H24ClN7/c1-15-4-3-5-16(12-15)25-20-18(22)14-24-21(27-20)26-19-7-6-17(13-23-19)29-10-8-28(2)9-11-29/h3-7,12-14H,8-11H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyIADNEAHKTOVOBX-UHFFFAOYSA-N
MW409.93 g/mol
LogP4.07
Rot. Bonds5

About 5-chloro-4-N-(3-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine

5-chloro-4-N-(3-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine (PubChem CID 155665859) has the molecular formula C21H24ClN7 and a molecular weight of 409.93 g/mol. Its IUPAC name is 5-chloro-4-N-(3-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(3-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
PubChem CID155665859
Molecular FormulaC21H24ClN7
Molecular Weight409.93 g/mol
Exact Mass409.18
IUPAC Name5-chloro-4-N-(3-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
SMILESCc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1
InChIInChI=1S/C21H24ClN7/c1-15-4-3-5-16(12-15)25-20-18(22)14-24-21(27-20)26-19-7-6-17(13-23-19)29-10-8-28(2)9-11-29/h3-7,12-14H,8-11H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyIADNEAHKTOVOBX-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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Related Compounds

5-chloro-2-N-[5-(4-cyclopropylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 164618324
5-chloro-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768828
5-chloro-2-N-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 80755325
2-N-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 164615111
2,5-dichloro-N-(3-methylphenyl)pyrimidin-4-amine
CID 79632159
N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]thieno[3,2-d]pyrimidin-2-amine
CID 151602434
N-(3-methylphenyl)-4-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 141350801
1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
CID 167699496
4-N-(3H-benzimidazol-5-yl)-5-chloro-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 164610376
4-N-(2,6-dimethylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 175425727
N-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122474759
4-N-[3-(2,3-dihydropyrrol-1-yl)phenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 71196180

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(3-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(3-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine (CID 155665859) is 5-chloro-4-N-(3-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(3-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(3-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine is Cc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1.
What is the InChIKey of 5-chloro-4-N-(3-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
The InChIKey is IADNEAHKTOVOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7/c1-15-4-3-5-16(12-15)25-20-18(22)14-24-21(27-20)26-19-7-6-17(13-23-19)29-10-8-28(2)9-11-29/h3-7,12-14H,8-11H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 5-chloro-4-N-(3-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
5-chloro-4-N-(3-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-(3-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155665859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).