(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(2-methyl-4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]but-2-en-1-one;hydrochloride

C32H37ClN6O3 — CID 118623726

About (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(2-methyl-4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]but-2-en-1-one;hydrochloride

(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(2-methyl-4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]but-2-en-1-one;hydrochloride (PubChem CID 118623726) has the molecular formula C32H37ClN6O3 and a molecular weight of 589.14 g/mol. Its IUPAC name is (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(2-methyl-4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]but-2-en-1-one;hydrochloride.

Molecular Properties

• Compound Name: (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(2-methyl-4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]but-2-en-1-one;hydrochloride
• PubChem CID: 118623726
• Molecular Formula: C32H37ClN6O3
• Molecular Weight: 589.14 g/mol
• Exact Mass: 588.26
• IUPAC Name: (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(2-methyl-4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]but-2-en-1-one;hydrochloride
• SMILES: Cc1cc(Oc2ccccc2)ccc1Oc1ccnc2[nH]nc(N[C@@H]3CCCN(C(=O)/C=C/CN(C)C4CC4)C3)c12.Cl
• InChI: InChI=1S/C32H36N6O3.ClH/c1-22-20-26(40-25-9-4-3-5-10-25)14-15-27(22)41-28-16-17-33-31-30(28)32(36-35-31)34-23-8-6-19-38(21-23)29(39)11-7-18-37(2)24-12-13-24;/h3-5,7,9-11,14-17,20,23-24H,6,8,12-13,18-19,21H2,1-2H3,(H2,33,34,35,36);1H/b11-7+;/t23-;/m1./s1
• InChIKey: KVLMPMAMIZHBTM-CIGRQFHBSA-N
• XLogP: 6.33
• TPSA: 95.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.14
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(2-methyl-4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]but-2-en-1-one;hydrochloride?

The IUPAC name of (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(2-methyl-4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]but-2-en-1-one;hydrochloride (CID 118623726) is (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(2-methyl-4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]but-2-en-1-one;hydrochloride.

What is the SMILES notation for (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(2-methyl-4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]but-2-en-1-one;hydrochloride?

The canonical SMILES for (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(2-methyl-4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]but-2-en-1-one;hydrochloride is Cc1cc(Oc2ccccc2)ccc1Oc1ccnc2[nH]nc(N[C@@H]3CCCN(C(=O)/C=C/CN(C)C4CC4)C3)c12.Cl.

What is the InChIKey of (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(2-methyl-4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]but-2-en-1-one;hydrochloride?

The InChIKey is KVLMPMAMIZHBTM-CIGRQFHBSA-N. The full InChI is InChI=1S/C32H36N6O3.ClH/c1-22-20-26(40-25-9-4-3-5-10-25)14-15-27(22)41-28-16-17-33-31-30(28)32(36-35-31)34-23-8-6-19-38(21-23)29(39)11-7-18-37(2)24-12-13-24;/h3-5,7,9-11,14-17,20,23-24H,6,8,12-13,18-19,21H2,1-2H3,(H2,33,34,35,36);1H/b11-7+;/t23-;/m1./s1.

What are the key properties of (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(2-methyl-4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]but-2-en-1-one;hydrochloride?

(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(2-methyl-4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]but-2-en-1-one;hydrochloride has a molecular weight of 589.14 g/mol, XLogP of 6.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(2-methyl-4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]but-2-en-1-one;hydrochloride is sourced from PubChem (CID 118623726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).