7-[3-(azetidin-1-ylmethyl)cyclopentyl]-4-methylpyrrolo[2,3-d]pyrimidine;N-methyl-2-naphthalen-2-ylethanamine

C29H37N5 — CID 167461593

IUPAC7-[3-(azetidin-1-ylmethyl)cyclopentyl]-4-methylpyrrolo[2,3-d]pyrimidine;N-methyl-2-naphthalen-2-ylethanamine
SMILESCNCCc1ccc2ccccc2c1.Cc1ncnc2c1ccn2C1CCC(CN2CCC2)C1
InChIInChI=1S/C16H22N4.C13H15N/c1-12-15-5-8-20(16(15)18-11-17-12)14-4-3-13(9-14)10-19-6-2-7-19;1-14-9-8-11-6-7-12-4-2-3-5-13(12)10-11/h5,8,11,13-14H,2-4,6-7,9-10H2,1H3;2-7,10,14H,8-9H2,1H3
InChIKeyBAUOVFBZFWYOMT-UHFFFAOYSA-N
MW455.65 g/mol
LogP5.39
Rot. Bonds6

About 7-[3-(azetidin-1-ylmethyl)cyclopentyl]-4-methylpyrrolo[2,3-d]pyrimidine;N-methyl-2-naphthalen-2-ylethanamine

7-[3-(azetidin-1-ylmethyl)cyclopentyl]-4-methylpyrrolo[2,3-d]pyrimidine;N-methyl-2-naphthalen-2-ylethanamine (PubChem CID 167461593) has the molecular formula C29H37N5 and a molecular weight of 455.65 g/mol. Its IUPAC name is 7-[3-(azetidin-1-ylmethyl)cyclopentyl]-4-methylpyrrolo[2,3-d]pyrimidine;N-methyl-2-naphthalen-2-ylethanamine.

Molecular Properties

Compound Name7-[3-(azetidin-1-ylmethyl)cyclopentyl]-4-methylpyrrolo[2,3-d]pyrimidine;N-methyl-2-naphthalen-2-ylethanamine
PubChem CID167461593
Molecular FormulaC29H37N5
Molecular Weight455.65 g/mol
Exact Mass455.30
IUPAC Name7-[3-(azetidin-1-ylmethyl)cyclopentyl]-4-methylpyrrolo[2,3-d]pyrimidine;N-methyl-2-naphthalen-2-ylethanamine
SMILESCNCCc1ccc2ccccc2c1.Cc1ncnc2c1ccn2C1CCC(CN2CCC2)C1
InChIInChI=1S/C16H22N4.C13H15N/c1-12-15-5-8-20(16(15)18-11-17-12)14-4-3-13(9-14)10-19-6-2-7-19;1-14-9-8-11-6-7-12-4-2-3-5-13(12)10-11/h5,8,11,13-14H,2-4,6-7,9-10H2,1H3;2-7,10,14H,8-9H2,1H3
InChIKeyBAUOVFBZFWYOMT-UHFFFAOYSA-N
XLogP5.39
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.65
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(azetidin-1-ylmethyl)cyclopentyl]-4-methylpyrrolo[2,3-d]pyrimidine;N-methyl-2-naphthalen-2-ylethanamine?
The IUPAC name of 7-[3-(azetidin-1-ylmethyl)cyclopentyl]-4-methylpyrrolo[2,3-d]pyrimidine;N-methyl-2-naphthalen-2-ylethanamine (CID 167461593) is 7-[3-(azetidin-1-ylmethyl)cyclopentyl]-4-methylpyrrolo[2,3-d]pyrimidine;N-methyl-2-naphthalen-2-ylethanamine.
What is the SMILES notation for 7-[3-(azetidin-1-ylmethyl)cyclopentyl]-4-methylpyrrolo[2,3-d]pyrimidine;N-methyl-2-naphthalen-2-ylethanamine?
The canonical SMILES for 7-[3-(azetidin-1-ylmethyl)cyclopentyl]-4-methylpyrrolo[2,3-d]pyrimidine;N-methyl-2-naphthalen-2-ylethanamine is CNCCc1ccc2ccccc2c1.Cc1ncnc2c1ccn2C1CCC(CN2CCC2)C1.
What is the InChIKey of 7-[3-(azetidin-1-ylmethyl)cyclopentyl]-4-methylpyrrolo[2,3-d]pyrimidine;N-methyl-2-naphthalen-2-ylethanamine?
The InChIKey is BAUOVFBZFWYOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4.C13H15N/c1-12-15-5-8-20(16(15)18-11-17-12)14-4-3-13(9-14)10-19-6-2-7-19;1-14-9-8-11-6-7-12-4-2-3-5-13(12)10-11/h5,8,11,13-14H,2-4,6-7,9-10H2,1H3;2-7,10,14H,8-9H2,1H3.
What are the key properties of 7-[3-(azetidin-1-ylmethyl)cyclopentyl]-4-methylpyrrolo[2,3-d]pyrimidine;N-methyl-2-naphthalen-2-ylethanamine?
7-[3-(azetidin-1-ylmethyl)cyclopentyl]-4-methylpyrrolo[2,3-d]pyrimidine;N-methyl-2-naphthalen-2-ylethanamine has a molecular weight of 455.65 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(azetidin-1-ylmethyl)cyclopentyl]-4-methylpyrrolo[2,3-d]pyrimidine;N-methyl-2-naphthalen-2-ylethanamine is sourced from PubChem (CID 167461593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).