6-methyl-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine

C22H27N7 — CID 112919680

IUPAC6-methyl-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(N3CCN(C)CC3)cc2)nc(NCc2cccnc2)n1
InChIInChI=1S/C22H27N7/c1-17-14-21(27-22(25-17)24-16-18-4-3-9-23-15-18)26-19-5-7-20(8-6-19)29-12-10-28(2)11-13-29/h3-9,14-15H,10-13,16H2,1-2H3,(H2,24,25,26,27)
InChIKeyZURKYHWYJROYAA-UHFFFAOYSA-N
MW389.51 g/mol
LogP3.29
Rot. Bonds6

About 6-methyl-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine

6-methyl-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 112919680) has the molecular formula C22H27N7 and a molecular weight of 389.51 g/mol. Its IUPAC name is 6-methyl-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
PubChem CID112919680
Molecular FormulaC22H27N7
Molecular Weight389.51 g/mol
Exact Mass389.23
IUPAC Name6-methyl-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(N3CCN(C)CC3)cc2)nc(NCc2cccnc2)n1
InChIInChI=1S/C22H27N7/c1-17-14-21(27-22(25-17)24-16-18-4-3-9-23-15-18)26-19-5-7-20(8-6-19)29-12-10-28(2)11-13-29/h3-9,14-15H,10-13,16H2,1-2H3,(H2,24,25,26,27)
InChIKeyZURKYHWYJROYAA-UHFFFAOYSA-N
XLogP3.29
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112919678
2-N-benzyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112915742
2-methyl-4-N-(4-piperidin-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112873481
N-[4-[[6-methyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112919668
6-methyl-2-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112919664
4-N-tert-butyl-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112924707
6-methyl-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112907366
4-N-(4-piperidin-1-ylphenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893631
6-methyl-2-N-phenyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112919456
2-N-(4-chlorophenyl)-6-methyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112919484
4-N-(1H-indazol-6-yl)-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 156704704
3-[[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112931834

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-methyl-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine (CID 112919680) is 6-methyl-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-methyl-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-methyl-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine is Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)nc(NCc2cccnc2)n1.
What is the InChIKey of 6-methyl-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is ZURKYHWYJROYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7/c1-17-14-21(27-22(25-17)24-16-18-4-3-9-23-15-18)26-19-5-7-20(8-6-19)29-12-10-28(2)11-13-29/h3-9,14-15H,10-13,16H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 6-methyl-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
6-methyl-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 389.51 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112919680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).