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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Related Compounds

6-(4-((4-Ethyl-1-piperazinyl)methyl)phenyl)-N-((1R)-1-phenylethyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine
CID 10297043
Sch-79797
CID 4259181
JAK3 inhibitor 34
CID 137321160
[(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydroinden-1-yl]cyanamide
CID 137349398
6-[4-[(4-Ethyl-1-piperazinyl)methyl]phenyl]-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 16035342
(1-(4-(Naphthalen-2-yl)pyrimidin-2-yl)piperidin-4-yl)methanamine
CID 25199517
Cyclopentyl{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amine
CID 24746386
4-[7-[[2-(azetidin-1-yl)ethyl-methylamino]methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 44431990
4-(7-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)H-imidazo[1,2-a]pyridin-3-yl)-N-isopropylpyrimidin-2-amine
CID 44432009
7-(2,2-dimethyl-propyl)-6-(4-methyl-benzyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 44444204
7-(2,3-dihydro-1H-inden-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646633
PI5P4Ks-IN-2
CID 163321784

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).