[(4Z)-4-amino-4-(aminohydrazinylidene)butyl] 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-chloropropyl carbonochloridate;3-chloropropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-cyanopropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-(2,3-dihydro-1H-inden-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;hydrate;dihydrochloride

C79H98Cl5N21O9 — CID 172960642

About [(4Z)-4-amino-4-(aminohydrazinylidene)butyl] 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-chloropropyl carbonochloridate;3-chloropropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-cyanopropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-(2,3-dihydro-1H-inden-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;hydrate;dihydrochloride

[(4Z)-4-amino-4-(aminohydrazinylidene)butyl] 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-chloropropyl carbonochloridate;3-chloropropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-cyanopropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-(2,3-dihydro-1H-inden-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;hydrate;dihydrochloride (PubChem CID 172960642) has the molecular formula C79H98Cl5N21O9 and a molecular weight of 1663.06 g/mol. Its IUPAC name is [(4Z)-4-amino-4-(aminohydrazinylidene)butyl] 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-chloropropyl carbonochloridate;3-chloropropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-cyanopropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-(2,3-dihydro-1H-inden-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;hydrate;dihydrochloride.

Molecular Properties

• Compound Name: [(4Z)-4-amino-4-(aminohydrazinylidene)butyl] 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-chloropropyl carbonochloridate;3-chloropropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-cyanopropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-(2,3-dihydro-1H-inden-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;hydrate;dihydrochloride
• PubChem CID: 172960642
• Molecular Formula: C79H98Cl5N21O9
• Molecular Weight: 1663.06 g/mol
• Exact Mass: 1659.63
• IUPAC Name: [(4Z)-4-amino-4-(aminohydrazinylidene)butyl] 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-chloropropyl carbonochloridate;3-chloropropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-cyanopropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-(2,3-dihydro-1H-inden-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;hydrate;dihydrochloride
• SMILES: C.Cl.Cl.N#CCCCOC(=O)N1Cc2cnc(NC3Cc4ccccc4C3)nc2C1.NN/N=C(\N)CCCOC(=O)N1Cc2cnc(NC3Cc4ccccc4C3)nc2C1.O.O=C(Cl)OCCCCl.O=C(OCCCCl)N1Cc2cnc(NC3Cc4ccccc4C3)nc2C1.c1ccc2c(c1)CC(Nc1ncc3c(n1)CNC3)C2
• InChI: InChI=1S/C20H26N8O2.C20H21N5O2.C19H21ClN4O2.C15H16N4.C4H6Cl2O2.CH4.2ClH.H2O/c21-18(26-27-22)6-3-7-30-20(29)28-11-15-10-23-19(25-17(15)12-28)24-16-8-13-4-1-2-5-14(13)9-16;21-7-3-4-8-27-20(26)25-12-16-11-22-19(24-18(16)13-25)23-17-9-14-5-1-2-6-15(14)10-17;20-6-3-7-26-19(25)24-11-15-10-21-18(23-17(15)12-24)22-16-8-13-4-1-2-5-14(13)9-16;1-2-4-11-6-13(5-10(11)3-1)18-15-17-8-12-7-16-9-14(12)19-15;5-2-1-3-8-4(6)7;;;;/h1-2,4-5,10,16,27H,3,6-9,11-12,22H2,(H2,21,26)(H,23,24,25);1-2,5-6,11,17H,3-4,8-10,12-13H2,(H,22,23,24);1-2,4-5,10,16H,3,6-9,11-12H2,(H,21,22,23);1-4,8,13,16H,5-7,9H2,(H,17,18,19);1-3H2;1H4;2*1H;1H2
• InChIKey: HJSXAVWEMHOEHF-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 409.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1663.06
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-amino-4-(aminohydrazinylidene)butyl] 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-chloropropyl carbonochloridate;3-chloropropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-cyanopropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-(2,3-dihydro-1H-inden-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;hydrate;dihydrochloride?

The IUPAC name of [(4Z)-4-amino-4-(aminohydrazinylidene)butyl] 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-chloropropyl carbonochloridate;3-chloropropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-cyanopropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-(2,3-dihydro-1H-inden-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;hydrate;dihydrochloride (CID 172960642) is [(4Z)-4-amino-4-(aminohydrazinylidene)butyl] 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-chloropropyl carbonochloridate;3-chloropropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-cyanopropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-(2,3-dihydro-1H-inden-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;hydrate;dihydrochloride.

What is the SMILES notation for [(4Z)-4-amino-4-(aminohydrazinylidene)butyl] 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-chloropropyl carbonochloridate;3-chloropropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-cyanopropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-(2,3-dihydro-1H-inden-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;hydrate;dihydrochloride?

The canonical SMILES for [(4Z)-4-amino-4-(aminohydrazinylidene)butyl] 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-chloropropyl carbonochloridate;3-chloropropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-cyanopropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-(2,3-dihydro-1H-inden-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;hydrate;dihydrochloride is C.Cl.Cl.N#CCCCOC(=O)N1Cc2cnc(NC3Cc4ccccc4C3)nc2C1.NN/N=C(\N)CCCOC(=O)N1Cc2cnc(NC3Cc4ccccc4C3)nc2C1.O.O=C(Cl)OCCCCl.O=C(OCCCCl)N1Cc2cnc(NC3Cc4ccccc4C3)nc2C1.c1ccc2c(c1)CC(Nc1ncc3c(n1)CNC3)C2.

What is the InChIKey of [(4Z)-4-amino-4-(aminohydrazinylidene)butyl] 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-chloropropyl carbonochloridate;3-chloropropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-cyanopropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-(2,3-dihydro-1H-inden-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;hydrate;dihydrochloride?

The InChIKey is HJSXAVWEMHOEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O2.C20H21N5O2.C19H21ClN4O2.C15H16N4.C4H6Cl2O2.CH4.2ClH.H2O/c21-18(26-27-22)6-3-7-30-20(29)28-11-15-10-23-19(25-17(15)12-28)24-16-8-13-4-1-2-5-14(13)9-16;21-7-3-4-8-27-20(26)25-12-16-11-22-19(24-18(16)13-25)23-17-9-14-5-1-2-6-15(14)10-17;20-6-3-7-26-19(25)24-11-15-10-21-18(23-17(15)12-24)22-16-8-13-4-1-2-5-14(13)9-16;1-2-4-11-6-13(5-10(11)3-1)18-15-17-8-12-7-16-9-14(12)19-15;5-2-1-3-8-4(6)7;;;;/h1-2,4-5,10,16,27H,3,6-9,11-12,22H2,(H2,21,26)(H,23,24,25);1-2,5-6,11,17H,3-4,8-10,12-13H2,(H,22,23,24);1-2,4-5,10,16H,3,6-9,11-12H2,(H,21,22,23);1-4,8,13,16H,5-7,9H2,(H,17,18,19);1-3H2;1H4;2*1H;1H2.

What are the key properties of [(4Z)-4-amino-4-(aminohydrazinylidene)butyl] 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-chloropropyl carbonochloridate;3-chloropropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-cyanopropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-(2,3-dihydro-1H-inden-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;hydrate;dihydrochloride?

[(4Z)-4-amino-4-(aminohydrazinylidene)butyl] 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-chloropropyl carbonochloridate;3-chloropropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-cyanopropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-(2,3-dihydro-1H-inden-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;hydrate;dihydrochloride has a molecular weight of 1663.06 g/mol, XLogP of 11.28, 22 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(4Z)-4-amino-4-(aminohydrazinylidene)butyl] 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-chloropropyl carbonochloridate;3-chloropropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;3-cyanopropyl 2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-(2,3-dihydro-1H-inden-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;hydrate;dihydrochloride is sourced from PubChem (CID 172960642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).