2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one

C25H29N7O2 — CID 57431914

IUPAC2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc(NCc3cnc4ccccc4c3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C25H29N7O2/c1-16(2)32-15-20-22(24(32)34)28-25(31-10-8-30(9-11-31)17(3)33)29-23(20)27-14-18-12-19-6-4-5-7-21(19)26-13-18/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,27,28,29)
InChIKeyCTNRCYKVGGRNOG-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.67
Rot. Bonds5

About 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one

2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 57431914) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID57431914
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc(NCc3cnc4ccccc4c3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C25H29N7O2/c1-16(2)32-15-20-22(24(32)34)28-25(31-10-8-30(9-11-31)17(3)33)29-23(20)27-14-18-12-19-6-4-5-7-21(19)26-13-18/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,27,28,29)
InChIKeyCTNRCYKVGGRNOG-UHFFFAOYSA-N
XLogP2.67
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 57431914) is 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(=O)N1CCN(c2nc(NCc3cnc4ccccc4c3)c3c(n2)C(=O)N(C(C)C)C3)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is CTNRCYKVGGRNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-16(2)32-15-20-22(24(32)34)28-25(31-10-8-30(9-11-31)17(3)33)29-23(20)27-14-18-12-19-6-4-5-7-21(19)26-13-18/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,27,28,29).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 459.55 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 57431914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).