N-[5-cyano-4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide

C18H20N6O — CID 177211732

IUPACN-[5-cyano-4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide
SMILESCCC12CC1CN(c1nc(NC(=O)C3CC3)nc3[nH]cc(C#N)c13)C2
InChIInChI=1S/C18H20N6O/c1-2-18-5-12(18)8-24(9-18)15-13-11(6-19)7-20-14(13)21-17(22-15)23-16(25)10-3-4-10/h7,10,12H,2-5,8-9H2,1H3,(H2,20,21,22,23,25)
InChIKeyVDKBGMQOLIINEF-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.41
Rot. Bonds4

About N-[5-cyano-4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide

N-[5-cyano-4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide (PubChem CID 177211732) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is N-[5-cyano-4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-cyano-4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide
PubChem CID177211732
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC NameN-[5-cyano-4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide
SMILESCCC12CC1CN(c1nc(NC(=O)C3CC3)nc3[nH]cc(C#N)c13)C2
InChIInChI=1S/C18H20N6O/c1-2-18-5-12(18)8-24(9-18)15-13-11(6-19)7-20-14(13)21-17(22-15)23-16(25)10-3-4-10/h7,10,12H,2-5,8-9H2,1H3,(H2,20,21,22,23,25)
InChIKeyVDKBGMQOLIINEF-UHFFFAOYSA-N
XLogP2.41
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[5-cyano-4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-cyano-4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide (CID 177211732) is N-[5-cyano-4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-cyano-4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-cyano-4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide is CCC12CC1CN(c1nc(NC(=O)C3CC3)nc3[nH]cc(C#N)c13)C2.
What is the InChIKey of N-[5-cyano-4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide?
The InChIKey is VDKBGMQOLIINEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-2-18-5-12(18)8-24(9-18)15-13-11(6-19)7-20-14(13)21-17(22-15)23-16(25)10-3-4-10/h7,10,12H,2-5,8-9H2,1H3,(H2,20,21,22,23,25).
What are the key properties of N-[5-cyano-4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide?
N-[5-cyano-4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide has a molecular weight of 336.40 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-4-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 177211732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).