[(S)-cyclopentyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]iodanuidylformonitrile

C16H16IN6- — CID 163860957

IUPAC[(S)-cyclopentyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]iodanuidylformonitrile
SMILESN#C[I-][C@@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C16H16IN6/c18-9-17-15(11-3-1-2-4-11)23-8-12(7-22-23)14-13-5-6-19-16(13)21-10-20-14/h5-8,10-11,15H,1-4H2,(H,19,20,21)/q-1/t15-/m1/s1
InChIKeyUFJNPNVMCASXGC-OAHLLOKOSA-N
MW419.25 g/mol
LogP0.08
Rot. Bonds4

About [(S)-cyclopentyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]iodanuidylformonitrile

[(S)-cyclopentyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]iodanuidylformonitrile (PubChem CID 163860957) has the molecular formula C16H16IN6- and a molecular weight of 419.25 g/mol. Its IUPAC name is [(S)-cyclopentyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]iodanuidylformonitrile.

Molecular Properties

Compound Name[(S)-cyclopentyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]iodanuidylformonitrile
PubChem CID163860957
Molecular FormulaC16H16IN6-
Molecular Weight419.25 g/mol
Exact Mass419.05
IUPAC Name[(S)-cyclopentyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]iodanuidylformonitrile
SMILESN#C[I-][C@@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C16H16IN6/c18-9-17-15(11-3-1-2-4-11)23-8-12(7-22-23)14-13-5-6-19-16(13)21-10-20-14/h5-8,10-11,15H,1-4H2,(H,19,20,21)/q-1/t15-/m1/s1
InChIKeyUFJNPNVMCASXGC-OAHLLOKOSA-N
XLogP0.08
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.25
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(S)-cyclopentyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]iodanuidylformonitrile?
The IUPAC name of [(S)-cyclopentyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]iodanuidylformonitrile (CID 163860957) is [(S)-cyclopentyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]iodanuidylformonitrile.
What is the SMILES notation for [(S)-cyclopentyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]iodanuidylformonitrile?
The canonical SMILES for [(S)-cyclopentyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]iodanuidylformonitrile is N#C[I-][C@@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of [(S)-cyclopentyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]iodanuidylformonitrile?
The InChIKey is UFJNPNVMCASXGC-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16IN6/c18-9-17-15(11-3-1-2-4-11)23-8-12(7-22-23)14-13-5-6-19-16(13)21-10-20-14/h5-8,10-11,15H,1-4H2,(H,19,20,21)/q-1/t15-/m1/s1.
What are the key properties of [(S)-cyclopentyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]iodanuidylformonitrile?
[(S)-cyclopentyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]iodanuidylformonitrile has a molecular weight of 419.25 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-cyclopentyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]iodanuidylformonitrile is sourced from PubChem (CID 163860957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).