2-(azepan-1-yl)-4-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

C12H17ClN4 — CID 117100646

IUPAC2-(azepan-1-yl)-4-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESClc1nc(N2CCCCCC2)nc2c1CNC2
InChIInChI=1S/C12H17ClN4/c13-11-9-7-14-8-10(9)15-12(16-11)17-5-3-1-2-4-6-17/h14H,1-8H2
InChIKeyDQXYJOFADPITDV-UHFFFAOYSA-N
MW252.75 g/mol
LogP2.11
Rot. Bonds1

About 2-(azepan-1-yl)-4-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

2-(azepan-1-yl)-4-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 117100646) has the molecular formula C12H17ClN4 and a molecular weight of 252.75 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID117100646
Molecular FormulaC12H17ClN4
Molecular Weight252.75 g/mol
Exact Mass252.11
IUPAC Name2-(azepan-1-yl)-4-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESClc1nc(N2CCCCCC2)nc2c1CNC2
InChIInChI=1S/C12H17ClN4/c13-11-9-7-14-8-10(9)15-12(16-11)17-5-3-1-2-4-6-17/h14H,1-8H2
InChIKeyDQXYJOFADPITDV-UHFFFAOYSA-N
XLogP2.11
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 117100644
2-(azetidin-1-yl)-4-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 117100826
2-(azepan-1-yl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114740020
2-(azepan-1-yl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742589
1-(4,6-dichloro-5-fluoropyrimidin-2-yl)azepane
CID 80550145
2,4,6-tri(piperidin-1-yl)-1,3,5-triazine
CID 2827031
4-chloro-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;methane
CID 155687907
2-piperidin-1-yl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114737989
4-(azepan-1-yl)-2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 117101729
4-chloro-2-(1,3-dihydroisoindol-2-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 117101154
2-piperazin-1-yl-4,6-di(piperidin-1-yl)-1,3,5-triazine
CID 655485
2-(4-methylpiperazin-1-yl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114741242

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-(azepan-1-yl)-4-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 117100646) is 2-(azepan-1-yl)-4-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-(azepan-1-yl)-4-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-(azepan-1-yl)-4-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is Clc1nc(N2CCCCCC2)nc2c1CNC2.
What is the InChIKey of 2-(azepan-1-yl)-4-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is DQXYJOFADPITDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4/c13-11-9-7-14-8-10(9)15-12(16-11)17-5-3-1-2-4-6-17/h14H,1-8H2.
What are the key properties of 2-(azepan-1-yl)-4-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-(azepan-1-yl)-4-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 252.75 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 117100646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).