4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

C16H19N5S — CID 70777632

IUPAC4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESc1csc(CN2CCCN(c3ncnc4[nH]ccc34)CC2)c1
InChIInChI=1S/C16H19N5S/c1-3-13(22-10-1)11-20-6-2-7-21(9-8-20)16-14-4-5-17-15(14)18-12-19-16/h1,3-5,10,12H,2,6-9,11H2,(H,17,18,19)
InChIKeyASYXJQBVLLWXRV-UHFFFAOYSA-N
MW313.43 g/mol
LogP2.73
Rot. Bonds3

About 4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 70777632) has the molecular formula C16H19N5S and a molecular weight of 313.43 g/mol. Its IUPAC name is 4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID70777632
Molecular FormulaC16H19N5S
Molecular Weight313.43 g/mol
Exact Mass313.14
IUPAC Name4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESc1csc(CN2CCCN(c3ncnc4[nH]ccc34)CC2)c1
InChIInChI=1S/C16H19N5S/c1-3-13(22-10-1)11-20-6-2-7-21(9-8-20)16-14-4-5-17-15(14)18-12-19-16/h1,3-5,10,12H,2,6-9,11H2,(H,17,18,19)
InChIKeyASYXJQBVLLWXRV-UHFFFAOYSA-N
XLogP2.73
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 110873281
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 136580237
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid
CID 172616633
4-[4-(2-phenoxyethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 70772825
4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide
CID 127338304
4-[4-methyl-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167866922
5-fluoro-N-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-amine
CID 134706201
4-(4-methylsulfonylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 110873280
1-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 126440281
1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 136523184
(6R)-1-(3-hydroxypropyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol
CID 100597493
5-chloro-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-1H-pyrazin-2-one
CID 166385574

Frequently Asked Questions

What is the IUPAC name of 4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 70777632) is 4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is c1csc(CN2CCCN(c3ncnc4[nH]ccc34)CC2)c1.
What is the InChIKey of 4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is ASYXJQBVLLWXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S/c1-3-13(22-10-1)11-20-6-2-7-21(9-8-20)16-14-4-5-17-15(14)18-12-19-16/h1,3-5,10,12H,2,6-9,11H2,(H,17,18,19).
What are the key properties of 4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 313.43 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 70777632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).