5-[(3,4-dichlorophenyl)methylamino]-1-[1-[4-(dimethylamino)-2,3-dihydroxybutanoyl]piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

C23H29Cl2N7O4 — CID 154606680

About 5-[(3,4-dichlorophenyl)methylamino]-1-[1-[4-(dimethylamino)-2,3-dihydroxybutanoyl]piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[(3,4-dichlorophenyl)methylamino]-1-[1-[4-(dimethylamino)-2,3-dihydroxybutanoyl]piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 154606680) has the molecular formula C23H29Cl2N7O4 and a molecular weight of 538.44 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-1-[1-[4-(dimethylamino)-2,3-dihydroxybutanoyl]piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[(3,4-dichlorophenyl)methylamino]-1-[1-[4-(dimethylamino)-2,3-dihydroxybutanoyl]piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 154606680
• Molecular Formula: C23H29Cl2N7O4
• Molecular Weight: 538.44 g/mol
• Exact Mass: 537.17
• IUPAC Name: 5-[(3,4-dichlorophenyl)methylamino]-1-[1-[4-(dimethylamino)-2,3-dihydroxybutanoyl]piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
• SMILES: CN(C)CC(O)C(O)C(=O)N1CCC(n2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CC1
• InChI: InChI=1S/C23H29Cl2N7O4/c1-30(2)12-18(33)20(34)22(36)31-7-5-14(6-8-31)32-19-17(11-27-32)28-23(29-21(19)35)26-10-13-3-4-15(24)16(25)9-13/h3-4,9,11,14,18,20,33-34H,5-8,10,12H2,1-2H3,(H2,26,28,29,35)
• InChIKey: KBPBODUWVISTIF-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 139.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.44
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[1-[4-(dimethylamino)-2,3-dihydroxybutanoyl]piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[1-[4-(dimethylamino)-2,3-dihydroxybutanoyl]piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 154606680) is 5-[(3,4-dichlorophenyl)methylamino]-1-[1-[4-(dimethylamino)-2,3-dihydroxybutanoyl]piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylamino]-1-[1-[4-(dimethylamino)-2,3-dihydroxybutanoyl]piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-1-[1-[4-(dimethylamino)-2,3-dihydroxybutanoyl]piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is CN(C)CC(O)C(O)C(=O)N1CCC(n2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CC1.

What is the InChIKey of 5-[(3,4-dichlorophenyl)methylamino]-1-[1-[4-(dimethylamino)-2,3-dihydroxybutanoyl]piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The InChIKey is KBPBODUWVISTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N7O4/c1-30(2)12-18(33)20(34)22(36)31-7-5-14(6-8-31)32-19-17(11-27-32)28-23(29-21(19)35)26-10-13-3-4-15(24)16(25)9-13/h3-4,9,11,14,18,20,33-34H,5-8,10,12H2,1-2H3,(H2,26,28,29,35).

What are the key properties of 5-[(3,4-dichlorophenyl)methylamino]-1-[1-[4-(dimethylamino)-2,3-dihydroxybutanoyl]piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?

5-[(3,4-dichlorophenyl)methylamino]-1-[1-[4-(dimethylamino)-2,3-dihydroxybutanoyl]piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 538.44 g/mol, XLogP of 1.49, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,4-dichlorophenyl)methylamino]-1-[1-[4-(dimethylamino)-2,3-dihydroxybutanoyl]piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 154606680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).