4-N-(3,4-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine

C45H55N13 — CID 162206883

IUPAC4-N-(3,4-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine
SMILESCc1ccc(Nc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1C.Cc1ccc(Nc2ccnc(Nc3ccc(N4CCN(C)CC4)nc3)n2)cc1C
InChIInChI=1S/C23H28N6.C22H27N7/c1-17-4-5-20(16-18(17)2)25-22-10-11-24-23(27-22)26-19-6-8-21(9-7-19)29-14-12-28(3)13-15-29;1-16-4-5-18(14-17(16)2)25-20-8-9-23-22(27-20)26-19-6-7-21(24-15-19)29-12-10-28(3)11-13-29/h4-11,16H,12-15H2,1-3H3,(H2,24,25,26,27);4-9,14-15H,10-13H2,1-3H3,(H2,23,25,26,27)
InChIKeyZSHQXNBEQLNQDY-UHFFFAOYSA-N
MW778.03 g/mol
LogP8.06
Rot. Bonds10

About 4-N-(3,4-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine

4-N-(3,4-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine (PubChem CID 162206883) has the molecular formula C45H55N13 and a molecular weight of 778.03 g/mol. Its IUPAC name is 4-N-(3,4-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3,4-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine
PubChem CID162206883
Molecular FormulaC45H55N13
Molecular Weight778.03 g/mol
Exact Mass777.47
IUPAC Name4-N-(3,4-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine
SMILESCc1ccc(Nc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1C.Cc1ccc(Nc2ccnc(Nc3ccc(N4CCN(C)CC4)nc3)n2)cc1C
InChIInChI=1S/C23H28N6.C22H27N7/c1-17-4-5-20(16-18(17)2)25-22-10-11-24-23(27-22)26-19-6-8-21(9-7-19)29-14-12-28(3)13-15-29;1-16-4-5-18(14-17(16)2)25-20-8-9-23-22(27-20)26-19-6-7-21(24-15-19)29-12-10-28(3)11-13-29/h4-11,16H,12-15H2,1-3H3,(H2,24,25,26,27);4-9,14-15H,10-13H2,1-3H3,(H2,23,25,26,27)
InChIKeyZSHQXNBEQLNQDY-UHFFFAOYSA-N
XLogP8.06
TPSA125.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.03
LogP ≤ 58.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-N-(3,4-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

4-N-(4-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901954
azane;4-N-(3-chloro-4-fluorophenyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine
CID 145468383
4-N-(2,4-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112902457
2-N-(2-methylphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901856
4-N-(8-methylcinnolin-4-yl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine
CID 163404124
2-N,4-N-bis(3,4-dimethylphenyl)pyrimidine-2,4-diamine;hydrochloride
CID 71671107
4-N-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 53476545
4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 112888335
4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888637
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112884090
2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112890634
2-N-(3,4-dimethylphenyl)-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 112887341

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3,4-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine (CID 162206883) is 4-N-(3,4-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3,4-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3,4-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine is Cc1ccc(Nc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1C.Cc1ccc(Nc2ccnc(Nc3ccc(N4CCN(C)CC4)nc3)n2)cc1C.
What is the InChIKey of 4-N-(3,4-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine?
The InChIKey is ZSHQXNBEQLNQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6.C22H27N7/c1-17-4-5-20(16-18(17)2)25-22-10-11-24-23(27-22)26-19-6-8-21(9-7-19)29-14-12-28(3)13-15-29;1-16-4-5-18(14-17(16)2)25-20-8-9-23-22(27-20)26-19-6-7-21(24-15-19)29-12-10-28(3)11-13-29/h4-11,16H,12-15H2,1-3H3,(H2,24,25,26,27);4-9,14-15H,10-13H2,1-3H3,(H2,23,25,26,27).
What are the key properties of 4-N-(3,4-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine?
4-N-(3,4-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine has a molecular weight of 778.03 g/mol, XLogP of 8.06, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 162206883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).