2-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-naphthalen-2-ylpyrimidine

C24H29N5 — CID 68729602

IUPAC2-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-naphthalen-2-ylpyrimidine
SMILESCN1CCN(CC2CCN(c3nccc(-c4ccc5ccccc5c4)n3)C2)CC1
InChIInChI=1S/C24H29N5/c1-27-12-14-28(15-13-27)17-19-9-11-29(18-19)24-25-10-8-23(26-24)22-7-6-20-4-2-3-5-21(20)16-22/h2-8,10,16,19H,9,11-15,17-18H2,1H3
InChIKeyBDGSQBQXIGRWTE-UHFFFAOYSA-N
MW387.53 g/mol
LogP3.37
Rot. Bonds4

About 2-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-naphthalen-2-ylpyrimidine

2-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-naphthalen-2-ylpyrimidine (PubChem CID 68729602) has the molecular formula C24H29N5 and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-naphthalen-2-ylpyrimidine.

Molecular Properties

Compound Name2-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-naphthalen-2-ylpyrimidine
PubChem CID68729602
Molecular FormulaC24H29N5
Molecular Weight387.53 g/mol
Exact Mass387.24
IUPAC Name2-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-naphthalen-2-ylpyrimidine
SMILESCN1CCN(CC2CCN(c3nccc(-c4ccc5ccccc5c4)n3)C2)CC1
InChIInChI=1S/C24H29N5/c1-27-12-14-28(15-13-27)17-19-9-11-29(18-19)24-25-10-8-23(26-24)22-7-6-20-4-2-3-5-21(20)16-22/h2-8,10,16,19H,9,11-15,17-18H2,1H3
InChIKeyBDGSQBQXIGRWTE-UHFFFAOYSA-N
XLogP3.37
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-naphthalen-2-ylpyrimidine?
The IUPAC name of 2-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-naphthalen-2-ylpyrimidine (CID 68729602) is 2-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-naphthalen-2-ylpyrimidine.
What is the SMILES notation for 2-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-naphthalen-2-ylpyrimidine?
The canonical SMILES for 2-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-naphthalen-2-ylpyrimidine is CN1CCN(CC2CCN(c3nccc(-c4ccc5ccccc5c4)n3)C2)CC1.
What is the InChIKey of 2-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-naphthalen-2-ylpyrimidine?
The InChIKey is BDGSQBQXIGRWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5/c1-27-12-14-28(15-13-27)17-19-9-11-29(18-19)24-25-10-8-23(26-24)22-7-6-20-4-2-3-5-21(20)16-22/h2-8,10,16,19H,9,11-15,17-18H2,1H3.
What are the key properties of 2-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-naphthalen-2-ylpyrimidine?
2-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-naphthalen-2-ylpyrimidine has a molecular weight of 387.53 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-naphthalen-2-ylpyrimidine is sourced from PubChem (CID 68729602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).