4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]phenyl]pyrimidine-2,4-diamine

C29H36N10 — CID 166035587

IUPAC4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]phenyl]pyrimidine-2,4-diamine
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(NCCN5CCN(C(C)C)CC5)cc4)n3)n2)n1
InChIInChI=1S/C29H36N10/c1-21(2)39-19-17-38(18-20-39)16-15-30-23-7-9-24(10-8-23)34-29-32-14-12-27(37-29)35-26-11-13-31-28(36-26)25-6-4-5-22(3)33-25/h4-14,21,30H,15-20H2,1-3H3,(H2,31,32,34,35,36,37)
InChIKeyXUHLCWJOOPJKOF-UHFFFAOYSA-N
MW524.68 g/mol
LogP4.56
Rot. Bonds10

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

4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]phenyl]pyrimidine-2,4-diamine (PubChem CID 166035587) has the molecular formula C29H36N10 and a molecular weight of 524.68 g/mol. Its IUPAC name is 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]phenyl]pyrimidine-2,4-diamine
PubChem CID166035587
Molecular FormulaC29H36N10
Molecular Weight524.68 g/mol
Exact Mass524.31
IUPAC Name4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]phenyl]pyrimidine-2,4-diamine
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(NCCN5CCN(C(C)C)CC5)cc4)n3)n2)n1
InChIInChI=1S/C29H36N10/c1-21(2)39-19-17-38(18-20-39)16-15-30-23-7-9-24(10-8-23)34-29-32-14-12-27(37-29)35-26-11-13-31-28(36-26)25-6-4-5-22(3)33-25/h4-14,21,30H,15-20H2,1-3H3,(H2,31,32,34,35,36,37)
InChIKeyXUHLCWJOOPJKOF-UHFFFAOYSA-N
XLogP4.56
TPSA107.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.68
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]phenyl]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]phenyl]pyrimidine-2,4-diamine (CID 166035587) is 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]phenyl]pyrimidine-2,4-diamine is Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(NCCN5CCN(C(C)C)CC5)cc4)n3)n2)n1.
What is the InChIKey of 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]phenyl]pyrimidine-2,4-diamine?
The InChIKey is XUHLCWJOOPJKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N10/c1-21(2)39-19-17-38(18-20-39)16-15-30-23-7-9-24(10-8-23)34-29-32-14-12-27(37-29)35-26-11-13-31-28(36-26)25-6-4-5-22(3)33-25/h4-14,21,30H,15-20H2,1-3H3,(H2,31,32,34,35,36,37).
What are the key properties of 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]phenyl]pyrimidine-2,4-diamine?
4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]phenyl]pyrimidine-2,4-diamine has a molecular weight of 524.68 g/mol, XLogP of 4.56, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166035587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).