4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethyl-2-N-[1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine

C20H23N9 — CID 78132840

About 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethyl-2-N-[1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethyl-2-N-[1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine (PubChem CID 78132840) has the molecular formula C20H23N9 and a molecular weight of 389.47 g/mol. Its IUPAC name is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethyl-2-N-[1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethyl-2-N-[1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine
• PubChem CID: 78132840
• Molecular Formula: C20H23N9
• Molecular Weight: 389.47 g/mol
• Exact Mass: 389.21
• IUPAC Name: 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethyl-2-N-[1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine
• SMILES: CCN(c1nccc(Nc2cc(C3CC3)[nH]n2)n1)C(C)c1ncc2[nH]ccc2n1
• InChI: InChI=1S/C20H23N9/c1-3-29(12(2)19-23-11-16-14(24-19)6-8-21-16)20-22-9-7-17(26-20)25-18-10-15(27-28-18)13-4-5-13/h6-13,21H,3-5H2,1-2H3,(H2,22,25,26,27,28)
• InChIKey: YBCLIMZUKHIQKI-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 111.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.47
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethyl-2-N-[1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethyl-2-N-[1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine (CID 78132840) is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethyl-2-N-[1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethyl-2-N-[1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethyl-2-N-[1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine is CCN(c1nccc(Nc2cc(C3CC3)[nH]n2)n1)C(C)c1ncc2[nH]ccc2n1.

What is the InChIKey of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethyl-2-N-[1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine?

The InChIKey is YBCLIMZUKHIQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N9/c1-3-29(12(2)19-23-11-16-14(24-19)6-8-21-16)20-22-9-7-17(26-20)25-18-10-15(27-28-18)13-4-5-13/h6-13,21H,3-5H2,1-2H3,(H2,22,25,26,27,28).

What are the key properties of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethyl-2-N-[1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine?

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethyl-2-N-[1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 389.47 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethyl-2-N-[1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 78132840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).