4,6-dimethyl-5-pyridin-3-yl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyrrole-1,3-dione

C25H29N7O2 — CID 10718752

IUPAC4,6-dimethyl-5-pyridin-3-yl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCc1c2c(c(C)n1-c1cccnc1)C(=O)N(CCCCN1CCN(c3ncccn3)CC1)C2=O
InChIInChI=1S/C25H29N7O2/c1-18-21-22(19(2)32(18)20-7-5-8-26-17-20)24(34)31(23(21)33)12-4-3-11-29-13-15-30(16-14-29)25-27-9-6-10-28-25/h5-10,17H,3-4,11-16H2,1-2H3
InChIKeyWESWQBCLESLGKQ-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.48
Rot. Bonds7

About 4,6-dimethyl-5-pyridin-3-yl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyrrole-1,3-dione

4,6-dimethyl-5-pyridin-3-yl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyrrole-1,3-dione (PubChem CID 10718752) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4,6-dimethyl-5-pyridin-3-yl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name4,6-dimethyl-5-pyridin-3-yl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyrrole-1,3-dione
PubChem CID10718752
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name4,6-dimethyl-5-pyridin-3-yl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCc1c2c(c(C)n1-c1cccnc1)C(=O)N(CCCCN1CCN(c3ncccn3)CC1)C2=O
InChIInChI=1S/C25H29N7O2/c1-18-21-22(19(2)32(18)20-7-5-8-26-17-20)24(34)31(23(21)33)12-4-3-11-29-13-15-30(16-14-29)25-27-9-6-10-28-25/h5-10,17H,3-4,11-16H2,1-2H3
InChIKeyWESWQBCLESLGKQ-UHFFFAOYSA-N
XLogP2.48
TPSA87.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4,6-dimethyl-5-pyridin-3-yl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyrrole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.0]heptane-2,4-dione;hydrochloride
CID 23315265
8,8-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 14097164
(1S,2R,6S,7R,8S,11R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 21124263
1-phenyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyridazine-3,6-dione
CID 2755061
6-methyl-4-(4-phenylpiperazin-1-yl)-2-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyridine-1,3-dione
CID 10098747
3,7-dimethyl-4-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,4-benzoxazepin-5-one
CID 18327958
3-methyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione
CID 67792354
5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 23315256
2-butyl-1,3-dimethyl-5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolo[3,4-c]pyrrole-4,6-dione
CID 3073720
5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374
3-chloro-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18327916
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 14156373

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-5-pyridin-3-yl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of 4,6-dimethyl-5-pyridin-3-yl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyrrole-1,3-dione (CID 10718752) is 4,6-dimethyl-5-pyridin-3-yl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for 4,6-dimethyl-5-pyridin-3-yl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for 4,6-dimethyl-5-pyridin-3-yl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyrrole-1,3-dione is Cc1c2c(c(C)n1-c1cccnc1)C(=O)N(CCCCN1CCN(c3ncccn3)CC1)C2=O.
What is the InChIKey of 4,6-dimethyl-5-pyridin-3-yl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyrrole-1,3-dione?
The InChIKey is WESWQBCLESLGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-18-21-22(19(2)32(18)20-7-5-8-26-17-20)24(34)31(23(21)33)12-4-3-11-29-13-15-30(16-14-29)25-27-9-6-10-28-25/h5-10,17H,3-4,11-16H2,1-2H3.
What are the key properties of 4,6-dimethyl-5-pyridin-3-yl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyrrole-1,3-dione?
4,6-dimethyl-5-pyridin-3-yl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyrrole-1,3-dione has a molecular weight of 459.55 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-5-pyridin-3-yl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 10718752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).