[(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydroinden-1-yl]cyanamide

C17H15N5 — CID 137349398

IUPAC[(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydroinden-1-yl]cyanamide
SMILESC[C@]1(NC#N)CCc2ccc(-c3ncnc4[nH]ccc34)cc21
InChIInChI=1S/C17H15N5/c1-17(22-9-18)6-4-11-2-3-12(8-14(11)17)15-13-5-7-19-16(13)21-10-20-15/h2-3,5,7-8,10,22H,4,6H2,1H3,(H,19,20,21)/t17-/m0/s1
InChIKeyPTCVBQDKOCSZKC-KRWDZBQOSA-N
MW289.34 g/mol
LogP2.86
Rot. Bonds2

About [(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydroinden-1-yl]cyanamide

[(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydroinden-1-yl]cyanamide (PubChem CID 137349398) has the molecular formula C17H15N5 and a molecular weight of 289.34 g/mol. Its IUPAC name is [(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydroinden-1-yl]cyanamide.

Molecular Properties

Compound Name[(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydroinden-1-yl]cyanamide
PubChem CID137349398
Molecular FormulaC17H15N5
Molecular Weight289.34 g/mol
Exact Mass289.13
IUPAC Name[(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydroinden-1-yl]cyanamide
SMILESC[C@]1(NC#N)CCc2ccc(-c3ncnc4[nH]ccc34)cc21
InChIInChI=1S/C17H15N5/c1-17(22-9-18)6-4-11-2-3-12(8-14(11)17)15-13-5-7-19-16(13)21-10-20-15/h2-3,5,7-8,10,22H,4,6H2,1H3,(H,19,20,21)/t17-/m0/s1
InChIKeyPTCVBQDKOCSZKC-KRWDZBQOSA-N
XLogP2.86
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydroinden-1-yl]cyanamide?
The IUPAC name of [(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydroinden-1-yl]cyanamide (CID 137349398) is [(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydroinden-1-yl]cyanamide.
What is the SMILES notation for [(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydroinden-1-yl]cyanamide?
The canonical SMILES for [(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydroinden-1-yl]cyanamide is C[C@]1(NC#N)CCc2ccc(-c3ncnc4[nH]ccc34)cc21.
What is the InChIKey of [(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydroinden-1-yl]cyanamide?
The InChIKey is PTCVBQDKOCSZKC-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H15N5/c1-17(22-9-18)6-4-11-2-3-12(8-14(11)17)15-13-5-7-19-16(13)21-10-20-15/h2-3,5,7-8,10,22H,4,6H2,1H3,(H,19,20,21)/t17-/m0/s1.
What are the key properties of [(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydroinden-1-yl]cyanamide?
[(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydroinden-1-yl]cyanamide has a molecular weight of 289.34 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydroinden-1-yl]cyanamide is sourced from PubChem (CID 137349398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).