2-N-[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C17H21N7 — CID 70792451

About 2-N-[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

2-N-[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 70792451) has the molecular formula C17H21N7 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-N-[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
• PubChem CID: 70792451
• Molecular Formula: C17H21N7
• Molecular Weight: 323.40 g/mol
• Exact Mass: 323.19
• IUPAC Name: 2-N-[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
• SMILES: NCC1C=CC(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)=CC1
• InChI: InChI=1S/C17H21N7/c18-10-11-1-5-13(6-2-11)20-17-19-8-7-15(22-17)21-16-9-14(23-24-16)12-3-4-12/h1,5-9,11-12H,2-4,10,18H2,(H3,19,20,21,22,23,24)
• InChIKey: INLBKAYXZDVIDT-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 104.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.40
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 70792451) is 2-N-[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is NCC1C=CC(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)=CC1.

What is the InChIKey of 2-N-[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

The InChIKey is INLBKAYXZDVIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7/c18-10-11-1-5-13(6-2-11)20-17-19-8-7-15(22-17)21-16-9-14(23-24-16)12-3-4-12/h1,5-9,11-12H,2-4,10,18H2,(H3,19,20,21,22,23,24).

What are the key properties of 2-N-[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

2-N-[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 323.40 g/mol, XLogP of 2.65, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 70792451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).