1-[(3R)-3-[4-amino-3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride;1H-pyrazolo[3,4-d]pyrimidin-4-amine

C85H98Cl3I2N31O9 — CID 158103596

About 1-[(3R)-3-[4-amino-3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride;1H-pyrazolo[3,4-d]pyrimidin-4-amine

1-[(3R)-3-[4-amino-3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride;1H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 158103596) has the molecular formula C85H98Cl3I2N31O9 and a molecular weight of 2058.09 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride;1H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-amino-3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride;1H-pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 158103596
• Molecular Formula: C85H98Cl3I2N31O9
• Molecular Weight: 2058.09 g/mol
• Exact Mass: 2055.53
• IUPAC Name: 1-[(3R)-3-[4-amino-3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride;1H-pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: C=CC(=O)Cl.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccn4)c(Cl)c3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCC[C@@H](n2nc(I)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCC[C@H](O)C1.Nc1ncnc2[nH]ncc12.Nc1ncnc2c1c(-c1ccc(OCc3ccccn3)c(Cl)c1)nn2[C@@H]1CCCNC1.Nc1ncnc2n[nH]c(I)c12
• InChI: InChI=1S/C25H24ClN7O2.C22H22ClN7O.C15H21IN6O2.C10H19NO3.C5H4IN5.C5H5N5.C3H3ClO/c1-2-21(34)32-11-5-7-18(13-32)33-25-22(24(27)29-15-30-25)23(31-33)16-8-9-20(19(26)12-16)35-14-17-6-3-4-10-28-17;23-17-10-14(6-7-18(17)31-12-15-4-1-2-9-26-15)20-19-21(24)27-13-28-22(19)30(29-20)16-5-3-8-25-11-16;1-15(2,3)24-14(23)21-6-4-5-9(7-21)22-13-10(11(16)20-22)12(17)18-8-19-13;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;6-3-2-4(7)8-1-9-5(2)11-10-3;6-4-3-1-9-10-5(3)8-2-7-4;1-2-3(4)5/h2-4,6,8-10,12,15,18H,1,5,7,11,13-14H2,(H2,27,29,30);1-2,4,6-7,9-10,13,16,25H,3,5,8,11-12H2,(H2,24,27,28);8-9H,4-7H2,1-3H3,(H2,17,18,19);8,12H,4-7H2,1-3H3;1H,(H3,7,8,9,10,11);1-2H,(H3,6,7,8,9,10);2H,1H2/t18-;16-;9-;8-;;;/m1110.../s1
• InChIKey: FPOJILKQMOWQPC-CCGTWRNBSA-N
• XLogP: 13.06
• TPSA: 542.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 13
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2058.09
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride;1H-pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[(3R)-3-[4-amino-3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride;1H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 158103596) is 1-[(3R)-3-[4-amino-3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride;1H-pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[(3R)-3-[4-amino-3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride;1H-pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-[(3R)-3-[4-amino-3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride;1H-pyrazolo[3,4-d]pyrimidin-4-amine is C=CC(=O)Cl.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccn4)c(Cl)c3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCC[C@@H](n2nc(I)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCC[C@H](O)C1.Nc1ncnc2[nH]ncc12.Nc1ncnc2c1c(-c1ccc(OCc3ccccn3)c(Cl)c1)nn2[C@@H]1CCCNC1.Nc1ncnc2n[nH]c(I)c12.

What is the InChIKey of 1-[(3R)-3-[4-amino-3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride;1H-pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is FPOJILKQMOWQPC-CCGTWRNBSA-N. The full InChI is InChI=1S/C25H24ClN7O2.C22H22ClN7O.C15H21IN6O2.C10H19NO3.C5H4IN5.C5H5N5.C3H3ClO/c1-2-21(34)32-11-5-7-18(13-32)33-25-22(24(27)29-15-30-25)23(31-33)16-8-9-20(19(26)12-16)35-14-17-6-3-4-10-28-17;23-17-10-14(6-7-18(17)31-12-15-4-1-2-9-26-15)20-19-21(24)27-13-28-22(19)30(29-20)16-5-3-8-25-11-16;1-15(2,3)24-14(23)21-6-4-5-9(7-21)22-13-10(11(16)20-22)12(17)18-8-19-13;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;6-3-2-4(7)8-1-9-5(2)11-10-3;6-4-3-1-9-10-5(3)8-2-7-4;1-2-3(4)5/h2-4,6,8-10,12,15,18H,1,5,7,11,13-14H2,(H2,27,29,30);1-2,4,6-7,9-10,13,16,25H,3,5,8,11-12H2,(H2,24,27,28);8-9H,4-7H2,1-3H3,(H2,17,18,19);8,12H,4-7H2,1-3H3;1H,(H3,7,8,9,10,11);1-2H,(H3,6,7,8,9,10);2H,1H2/t18-;16-;9-;8-;;;/m1110.../s1.

What are the key properties of 1-[(3R)-3-[4-amino-3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride;1H-pyrazolo[3,4-d]pyrimidin-4-amine?

1-[(3R)-3-[4-amino-3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride;1H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 2058.09 g/mol, XLogP of 13.06, 13 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-amino-3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride;1H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158103596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).