1-tert-butyl-3-[1-[4-[di(propan-2-yl)amino]butyl]pyrazolo[3,4-d]pyrimidin-4-yl]urea

C20H35N7O — CID 174716000

IUPAC1-tert-butyl-3-[1-[4-[di(propan-2-yl)amino]butyl]pyrazolo[3,4-d]pyrimidin-4-yl]urea
SMILESCC(C)N(CCCCn1ncc2c(NC(=O)NC(C)(C)C)ncnc21)C(C)C
InChIInChI=1S/C20H35N7O/c1-14(2)26(15(3)4)10-8-9-11-27-18-16(12-23-27)17(21-13-22-18)24-19(28)25-20(5,6)7/h12-15H,8-11H2,1-7H3,(H2,21,22,24,25,28)
InChIKeyAXKJTWVWQFVTKI-UHFFFAOYSA-N
MW389.55 g/mol
LogP3.65
Rot. Bonds8

About 1-tert-butyl-3-[1-[4-[di(propan-2-yl)amino]butyl]pyrazolo[3,4-d]pyrimidin-4-yl]urea

1-tert-butyl-3-[1-[4-[di(propan-2-yl)amino]butyl]pyrazolo[3,4-d]pyrimidin-4-yl]urea (PubChem CID 174716000) has the molecular formula C20H35N7O and a molecular weight of 389.55 g/mol. Its IUPAC name is 1-tert-butyl-3-[1-[4-[di(propan-2-yl)amino]butyl]pyrazolo[3,4-d]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[1-[4-[di(propan-2-yl)amino]butyl]pyrazolo[3,4-d]pyrimidin-4-yl]urea
PubChem CID174716000
Molecular FormulaC20H35N7O
Molecular Weight389.55 g/mol
Exact Mass389.29
IUPAC Name1-tert-butyl-3-[1-[4-[di(propan-2-yl)amino]butyl]pyrazolo[3,4-d]pyrimidin-4-yl]urea
SMILESCC(C)N(CCCCn1ncc2c(NC(=O)NC(C)(C)C)ncnc21)C(C)C
InChIInChI=1S/C20H35N7O/c1-14(2)26(15(3)4)10-8-9-11-27-18-16(12-23-27)17(21-13-22-18)24-19(28)25-20(5,6)7/h12-15H,8-11H2,1-7H3,(H2,21,22,24,25,28)
InChIKeyAXKJTWVWQFVTKI-UHFFFAOYSA-N
XLogP3.65
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[1-[4-[di(propan-2-yl)amino]butyl]pyrazolo[3,4-d]pyrimidin-4-yl]urea?
The IUPAC name of 1-tert-butyl-3-[1-[4-[di(propan-2-yl)amino]butyl]pyrazolo[3,4-d]pyrimidin-4-yl]urea (CID 174716000) is 1-tert-butyl-3-[1-[4-[di(propan-2-yl)amino]butyl]pyrazolo[3,4-d]pyrimidin-4-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[1-[4-[di(propan-2-yl)amino]butyl]pyrazolo[3,4-d]pyrimidin-4-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[1-[4-[di(propan-2-yl)amino]butyl]pyrazolo[3,4-d]pyrimidin-4-yl]urea is CC(C)N(CCCCn1ncc2c(NC(=O)NC(C)(C)C)ncnc21)C(C)C.
What is the InChIKey of 1-tert-butyl-3-[1-[4-[di(propan-2-yl)amino]butyl]pyrazolo[3,4-d]pyrimidin-4-yl]urea?
The InChIKey is AXKJTWVWQFVTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N7O/c1-14(2)26(15(3)4)10-8-9-11-27-18-16(12-23-27)17(21-13-22-18)24-19(28)25-20(5,6)7/h12-15H,8-11H2,1-7H3,(H2,21,22,24,25,28).
What are the key properties of 1-tert-butyl-3-[1-[4-[di(propan-2-yl)amino]butyl]pyrazolo[3,4-d]pyrimidin-4-yl]urea?
1-tert-butyl-3-[1-[4-[di(propan-2-yl)amino]butyl]pyrazolo[3,4-d]pyrimidin-4-yl]urea has a molecular weight of 389.55 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[1-[4-[di(propan-2-yl)amino]butyl]pyrazolo[3,4-d]pyrimidin-4-yl]urea is sourced from PubChem (CID 174716000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).