5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine

C28H37N7O2S — CID 58412665

IUPAC5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)CC2CCNCC2)c1
InChIInChI=1S/C28H37N7O2S/c1-21-19-30-28(32-23-6-8-25(9-7-23)35-16-14-34(2)15-17-35)33-27(21)31-24-4-3-5-26(18-24)38(36,37)20-22-10-12-29-13-11-22/h3-9,18-19,22,29H,10-17,20H2,1-2H3,(H2,30,31,32,33)
InChIKeyFKGHYCONIFWEQT-UHFFFAOYSA-N
MW535.72 g/mol
LogP3.80
Rot. Bonds8

About 5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine

5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 58412665) has the molecular formula C28H37N7O2S and a molecular weight of 535.72 g/mol. Its IUPAC name is 5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine
PubChem CID58412665
Molecular FormulaC28H37N7O2S
Molecular Weight535.72 g/mol
Exact Mass535.27
IUPAC Name5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)CC2CCNCC2)c1
InChIInChI=1S/C28H37N7O2S/c1-21-19-30-28(32-23-6-8-25(9-7-23)35-16-14-34(2)15-17-35)33-27(21)31-24-4-3-5-26(18-24)38(36,37)20-22-10-12-29-13-11-22/h3-9,18-19,22,29H,10-17,20H2,1-2H3,(H2,30,31,32,33)
InChIKeyFKGHYCONIFWEQT-UHFFFAOYSA-N
XLogP3.80
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.72
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine (CID 58412665) is 5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)CC2CCNCC2)c1.
What is the InChIKey of 5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is FKGHYCONIFWEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O2S/c1-21-19-30-28(32-23-6-8-25(9-7-23)35-16-14-34(2)15-17-35)33-27(21)31-24-4-3-5-26(18-24)38(36,37)20-22-10-12-29-13-11-22/h3-9,18-19,22,29H,10-17,20H2,1-2H3,(H2,30,31,32,33).
What are the key properties of 5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine?
5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 535.72 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 58412665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).