1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine

C16H17N5 — CID 136523184

IUPAC1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCN1CCN(c2ncnc3[nH]ccc23)Cc2ccccc21
InChIInChI=1S/C16H17N5/c1-20-8-9-21(10-12-4-2-3-5-14(12)20)16-13-6-7-17-15(13)18-11-19-16/h2-7,11H,8-10H2,1H3,(H,17,18,19)
InChIKeyBYCSTCKMJVITPN-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.41
Rot. Bonds1

About 1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine

1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 136523184) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is 1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID136523184
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC Name1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCN1CCN(c2ncnc3[nH]ccc23)Cc2ccccc21
InChIInChI=1S/C16H17N5/c1-20-8-9-21(10-12-4-2-3-5-14(12)20)16-13-6-7-17-15(13)18-11-19-16/h2-7,11H,8-10H2,1H3,(H,17,18,19)
InChIKeyBYCSTCKMJVITPN-UHFFFAOYSA-N
XLogP2.41
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
CID 146089042
4-(4-methylsulfonylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 110873280
4-[4-(2-phenoxyethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 70772825
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]quinoline
CID 146091237
N,N-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 138993786
4-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167838700
1-methyl-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decane
CID 90265129
4-[4-methyl-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167866922
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid
CID 172616633
4-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 146084212
4-(4-cyclopropylsulfonylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 155974317
N,N-dimethyl-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pyridazin-3-amine
CID 155942634

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 136523184) is 1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine is CN1CCN(c2ncnc3[nH]ccc23)Cc2ccccc21.
What is the InChIKey of 1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is BYCSTCKMJVITPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5/c1-20-8-9-21(10-12-4-2-3-5-14(12)20)16-13-6-7-17-15(13)18-11-19-16/h2-7,11H,8-10H2,1H3,(H,17,18,19).
What are the key properties of 1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine?
1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 279.35 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 136523184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).