methyl 4-[1-(cyclopropylmethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate

C22H29N7O3 — CID 168853558

About methyl 4-[1-(cyclopropylmethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate

methyl 4-[1-(cyclopropylmethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate (PubChem CID 168853558) has the molecular formula C22H29N7O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is methyl 4-[1-(cyclopropylmethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[1-(cyclopropylmethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
• PubChem CID: 168853558
• Molecular Formula: C22H29N7O3
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.23
• IUPAC Name: methyl 4-[1-(cyclopropylmethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
• SMILES: COC(=O)C1(OC)CCC(c2nc(Nc3cc(C)[nH]n3)c3cnn(CC4CC4)c3n2)CC1
• InChI: InChI=1S/C22H29N7O3/c1-13-10-17(28-27-13)24-19-16-11-23-29(12-14-4-5-14)20(16)26-18(25-19)15-6-8-22(32-3,9-7-15)21(30)31-2/h10-11,14-15H,4-9,12H2,1-3H3,(H2,24,25,26,27,28)
• InChIKey: HJPTWHPGQZJKSR-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 119.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(cyclopropylmethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[1-(cyclopropylmethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate (CID 168853558) is methyl 4-[1-(cyclopropylmethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[1-(cyclopropylmethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[1-(cyclopropylmethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate is COC(=O)C1(OC)CCC(c2nc(Nc3cc(C)[nH]n3)c3cnn(CC4CC4)c3n2)CC1.

What is the InChIKey of methyl 4-[1-(cyclopropylmethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?

The InChIKey is HJPTWHPGQZJKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3/c1-13-10-17(28-27-13)24-19-16-11-23-29(12-14-4-5-14)20(16)26-18(25-19)15-6-8-22(32-3,9-7-15)21(30)31-2/h10-11,14-15H,4-9,12H2,1-3H3,(H2,24,25,26,27,28).

What are the key properties of methyl 4-[1-(cyclopropylmethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate?

methyl 4-[1-(cyclopropylmethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate has a molecular weight of 439.52 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-(cyclopropylmethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 168853558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).