7-tert-butyl-5-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C21H28N6O — CID 139331193

IUPAC7-tert-butyl-5-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)(C)n1cc(-c2cc(C3CC3)nn2C2CCCCO2)c2c(N)ncnc21
InChIInChI=1S/C21H28N6O/c1-21(2,3)26-11-14(18-19(22)23-12-24-20(18)26)16-10-15(13-7-8-13)25-27(16)17-6-4-5-9-28-17/h10-13,17H,4-9H2,1-3H3,(H2,22,23,24)
InChIKeySDLGOXSWXCGUDE-UHFFFAOYSA-N
MW380.50 g/mol
LogP4.21
Rot. Bonds3

About 7-tert-butyl-5-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine

7-tert-butyl-5-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 139331193) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 7-tert-butyl-5-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-tert-butyl-5-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID139331193
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name7-tert-butyl-5-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)(C)n1cc(-c2cc(C3CC3)nn2C2CCCCO2)c2c(N)ncnc21
InChIInChI=1S/C21H28N6O/c1-21(2,3)26-11-14(18-19(22)23-12-24-20(18)26)16-10-15(13-7-8-13)25-27(16)17-6-4-5-9-28-17/h10-13,17H,4-9H2,1-3H3,(H2,22,23,24)
InChIKeySDLGOXSWXCGUDE-UHFFFAOYSA-N
XLogP4.21
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-5-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-tert-butyl-5-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 139331193) is 7-tert-butyl-5-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-tert-butyl-5-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-tert-butyl-5-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine is CC(C)(C)n1cc(-c2cc(C3CC3)nn2C2CCCCO2)c2c(N)ncnc21.
What is the InChIKey of 7-tert-butyl-5-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is SDLGOXSWXCGUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-21(2,3)26-11-14(18-19(22)23-12-24-20(18)26)16-10-15(13-7-8-13)25-27(16)17-6-4-5-9-28-17/h10-13,17H,4-9H2,1-3H3,(H2,22,23,24).
What are the key properties of 7-tert-butyl-5-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-tert-butyl-5-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 380.50 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-5-[3-cyclopropyl-1-(oxan-2-yl)pyrazol-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 139331193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).