1-[(3R)-3-[4-amino-3-[3-chloro-4-(1H-imidazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-morpholin-4-ylbenzamide

C71H76Cl3N23O8 — CID 158265160

About 1-[(3R)-3-[4-amino-3-[3-chloro-4-(1H-imidazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-morpholin-4-ylbenzamide

1-[(3R)-3-[4-amino-3-[3-chloro-4-(1H-imidazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-morpholin-4-ylbenzamide (PubChem CID 158265160) has the molecular formula C71H76Cl3N23O8 and a molecular weight of 1485.90 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[3-chloro-4-(1H-imidazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-morpholin-4-ylbenzamide.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-amino-3-[3-chloro-4-(1H-imidazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-morpholin-4-ylbenzamide
• PubChem CID: 158265160
• Molecular Formula: C71H76Cl3N23O8
• Molecular Weight: 1485.90 g/mol
• Exact Mass: 1483.53
• IUPAC Name: 1-[(3R)-3-[4-amino-3-[3-chloro-4-(1H-imidazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-morpholin-4-ylbenzamide
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)N4CCOCC4)c(Cl)c3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)NN4CCOCC4)c(Cl)c3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ncc[nH]4)c(Cl)c3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C24H27ClN8O3.C24H26ClN7O3.C23H23ClN8O2/c1-2-19(34)31-7-3-4-16(13-31)33-23-20(22(26)27-14-28-23)21(29-33)15-5-6-17(18(25)12-15)24(35)30-32-8-10-36-11-9-32;1-2-19(33)31-7-3-4-16(13-31)32-23-20(22(26)27-14-28-23)21(29-32)15-5-6-17(18(25)12-15)24(34)30-8-10-35-11-9-30;1-2-19(33)31-9-3-4-15(11-31)32-23-20(22(25)28-13-29-23)21(30-32)14-5-6-17(16(24)10-14)34-12-18-26-7-8-27-18/h2,5-6,12,14,16H,1,3-4,7-11,13H2,(H,30,35)(H2,26,27,28);2,5-6,12,14,16H,1,3-4,7-11,13H2,(H2,26,27,28);2,5-8,10,13,15H,1,3-4,9,11-12H2,(H,26,27)(H2,25,28,29)/t2*16-;15-/m111/s1
• InChIKey: GIIQHUCVNMXXEU-SECLGJATSA-N
• XLogP: 7.99
• TPSA: 378.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1485.90
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-[3-chloro-4-(1H-imidazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-morpholin-4-ylbenzamide?

The IUPAC name of 1-[(3R)-3-[4-amino-3-[3-chloro-4-(1H-imidazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-morpholin-4-ylbenzamide (CID 158265160) is 1-[(3R)-3-[4-amino-3-[3-chloro-4-(1H-imidazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-morpholin-4-ylbenzamide.

What is the SMILES notation for 1-[(3R)-3-[4-amino-3-[3-chloro-4-(1H-imidazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-morpholin-4-ylbenzamide?

The canonical SMILES for 1-[(3R)-3-[4-amino-3-[3-chloro-4-(1H-imidazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-morpholin-4-ylbenzamide is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)N4CCOCC4)c(Cl)c3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)NN4CCOCC4)c(Cl)c3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ncc[nH]4)c(Cl)c3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[(3R)-3-[4-amino-3-[3-chloro-4-(1H-imidazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-morpholin-4-ylbenzamide?

The InChIKey is GIIQHUCVNMXXEU-SECLGJATSA-N. The full InChI is InChI=1S/C24H27ClN8O3.C24H26ClN7O3.C23H23ClN8O2/c1-2-19(34)31-7-3-4-16(13-31)33-23-20(22(26)27-14-28-23)21(29-33)15-5-6-17(18(25)12-15)24(35)30-32-8-10-36-11-9-32;1-2-19(33)31-7-3-4-16(13-31)32-23-20(22(26)27-14-28-23)21(29-32)15-5-6-17(18(25)12-15)24(34)30-8-10-35-11-9-30;1-2-19(33)31-9-3-4-15(11-31)32-23-20(22(25)28-13-29-23)21(30-32)14-5-6-17(16(24)10-14)34-12-18-26-7-8-27-18/h2,5-6,12,14,16H,1,3-4,7-11,13H2,(H,30,35)(H2,26,27,28);2,5-6,12,14,16H,1,3-4,7-11,13H2,(H2,26,27,28);2,5-8,10,13,15H,1,3-4,9,11-12H2,(H,26,27)(H2,25,28,29)/t2*16-;15-/m111/s1.

What are the key properties of 1-[(3R)-3-[4-amino-3-[3-chloro-4-(1H-imidazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-morpholin-4-ylbenzamide?

1-[(3R)-3-[4-amino-3-[3-chloro-4-(1H-imidazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-morpholin-4-ylbenzamide has a molecular weight of 1485.90 g/mol, XLogP of 7.99, 15 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-amino-3-[3-chloro-4-(1H-imidazol-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-chloro-4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-morpholin-4-ylbenzamide is sourced from PubChem (CID 158265160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).