2-N-[4-[2-(3,5-dimethylpiperazin-1-yl)ethylamino]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine

C28H34N10 — CID 166035728

IUPAC2-N-[4-[2-(3,5-dimethylpiperazin-1-yl)ethylamino]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(NCCN5CC(C)NC(C)C5)cc4)n3)n2)n1
InChIInChI=1S/C28H34N10/c1-19-5-4-6-24(33-19)27-30-13-11-25(36-27)35-26-12-14-31-28(37-26)34-23-9-7-22(8-10-23)29-15-16-38-17-20(2)32-21(3)18-38/h4-14,20-21,29,32H,15-18H2,1-3H3,(H2,30,31,34,35,36,37)
InChIKeyWOPBCIBYEZOXTA-UHFFFAOYSA-N
MW510.65 g/mol
LogP4.22
Rot. Bonds9

About 2-N-[4-[2-(3,5-dimethylpiperazin-1-yl)ethylamino]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine

2-N-[4-[2-(3,5-dimethylpiperazin-1-yl)ethylamino]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine (PubChem CID 166035728) has the molecular formula C28H34N10 and a molecular weight of 510.65 g/mol. Its IUPAC name is 2-N-[4-[2-(3,5-dimethylpiperazin-1-yl)ethylamino]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[2-(3,5-dimethylpiperazin-1-yl)ethylamino]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
PubChem CID166035728
Molecular FormulaC28H34N10
Molecular Weight510.65 g/mol
Exact Mass510.30
IUPAC Name2-N-[4-[2-(3,5-dimethylpiperazin-1-yl)ethylamino]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(NCCN5CC(C)NC(C)C5)cc4)n3)n2)n1
InChIInChI=1S/C28H34N10/c1-19-5-4-6-24(33-19)27-30-13-11-25(36-27)35-26-12-14-31-28(37-26)34-23-9-7-22(8-10-23)29-15-16-38-17-20(2)32-21(3)18-38/h4-14,20-21,29,32H,15-18H2,1-3H3,(H2,30,31,34,35,36,37)
InChIKeyWOPBCIBYEZOXTA-UHFFFAOYSA-N
XLogP4.22
TPSA115.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.65
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[2-(3,5-dimethylpiperazin-1-yl)ethylamino]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-[2-(3,5-dimethylpiperazin-1-yl)ethylamino]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine (CID 166035728) is 2-N-[4-[2-(3,5-dimethylpiperazin-1-yl)ethylamino]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-[2-(3,5-dimethylpiperazin-1-yl)ethylamino]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-[2-(3,5-dimethylpiperazin-1-yl)ethylamino]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine is Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(NCCN5CC(C)NC(C)C5)cc4)n3)n2)n1.
What is the InChIKey of 2-N-[4-[2-(3,5-dimethylpiperazin-1-yl)ethylamino]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?
The InChIKey is WOPBCIBYEZOXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N10/c1-19-5-4-6-24(33-19)27-30-13-11-25(36-27)35-26-12-14-31-28(37-26)34-23-9-7-22(8-10-23)29-15-16-38-17-20(2)32-21(3)18-38/h4-14,20-21,29,32H,15-18H2,1-3H3,(H2,30,31,34,35,36,37).
What are the key properties of 2-N-[4-[2-(3,5-dimethylpiperazin-1-yl)ethylamino]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?
2-N-[4-[2-(3,5-dimethylpiperazin-1-yl)ethylamino]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine has a molecular weight of 510.65 g/mol, XLogP of 4.22, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[2-(3,5-dimethylpiperazin-1-yl)ethylamino]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166035728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).