5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-2-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one

C29H41N7O6S — CID 139983345

About 5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-2-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one

5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-2-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 139983345) has the molecular formula C29H41N7O6S and a molecular weight of 615.76 g/mol. Its IUPAC name is 5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-2-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-2-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 139983345
• Molecular Formula: C29H41N7O6S
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.28
• IUPAC Name: 5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-2-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
• SMILES: CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(CCC)n([C@H](C)C(=O)N3CCOCC3)nc2c(=O)[nH]1
• InChI: InChI=1S/C29H41N7O6S/c1-5-7-23-25-26(32-36(23)20(3)29(38)34-14-17-41-18-15-34)28(37)31-27(30-25)22-19-21(8-9-24(22)42-16-6-2)43(39,40)35-12-10-33(4)11-13-35/h8-9,19-20H,5-7,10-18H2,1-4H3,(H,30,31,37)/t20-/m1/s1
• InChIKey: QVVPATCZPRJGEC-HXUWFJFHSA-N
• XLogP: 1.88
• TPSA: 142.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-2-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?

The IUPAC name of 5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-2-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 139983345) is 5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-2-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-2-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?

The canonical SMILES for 5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-2-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one is CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(CCC)n([C@H](C)C(=O)N3CCOCC3)nc2c(=O)[nH]1.

What is the InChIKey of 5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-2-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?

The InChIKey is QVVPATCZPRJGEC-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H41N7O6S/c1-5-7-23-25-26(32-36(23)20(3)29(38)34-14-17-41-18-15-34)28(37)31-27(30-25)22-19-21(8-9-24(22)42-16-6-2)43(39,40)35-12-10-33(4)11-13-35/h8-9,19-20H,5-7,10-18H2,1-4H3,(H,30,31,37)/t20-/m1/s1.

What are the key properties of 5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-2-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?

5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-2-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 615.76 g/mol, XLogP of 1.88, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-2-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 139983345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).