3-cyclohexyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrazol-1-yl]propanamide

C18H23N7O — CID 127046346

IUPAC3-cyclohexyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrazol-1-yl]propanamide
SMILESNC(=O)CC(C1CCCCC1)n1cc(Nc2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C18H23N7O/c19-16(26)8-15(12-4-2-1-3-5-12)25-10-13(9-23-25)24-18-14-6-7-20-17(14)21-11-22-18/h6-7,9-12,15H,1-5,8H2,(H2,19,26)(H2,20,21,22,24)
InChIKeyHVHIYKIHHXVIGO-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.89
Rot. Bonds6

About 3-cyclohexyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrazol-1-yl]propanamide

3-cyclohexyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrazol-1-yl]propanamide (PubChem CID 127046346) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is 3-cyclohexyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrazol-1-yl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrazol-1-yl]propanamide
PubChem CID127046346
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name3-cyclohexyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrazol-1-yl]propanamide
SMILESNC(=O)CC(C1CCCCC1)n1cc(Nc2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C18H23N7O/c19-16(26)8-15(12-4-2-1-3-5-12)25-10-13(9-23-25)24-18-14-6-7-20-17(14)21-11-22-18/h6-7,9-12,15H,1-5,8H2,(H2,19,26)(H2,20,21,22,24)
InChIKeyHVHIYKIHHXVIGO-UHFFFAOYSA-N
XLogP2.89
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrazol-1-yl]propanamide?
The IUPAC name of 3-cyclohexyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrazol-1-yl]propanamide (CID 127046346) is 3-cyclohexyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrazol-1-yl]propanamide.
What is the SMILES notation for 3-cyclohexyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrazol-1-yl]propanamide?
The canonical SMILES for 3-cyclohexyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrazol-1-yl]propanamide is NC(=O)CC(C1CCCCC1)n1cc(Nc2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 3-cyclohexyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrazol-1-yl]propanamide?
The InChIKey is HVHIYKIHHXVIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O/c19-16(26)8-15(12-4-2-1-3-5-12)25-10-13(9-23-25)24-18-14-6-7-20-17(14)21-11-22-18/h6-7,9-12,15H,1-5,8H2,(H2,19,26)(H2,20,21,22,24).
What are the key properties of 3-cyclohexyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrazol-1-yl]propanamide?
3-cyclohexyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrazol-1-yl]propanamide has a molecular weight of 353.43 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrazol-1-yl]propanamide is sourced from PubChem (CID 127046346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).