2-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)anilino]-8-propan-2-ylquinazolin-7-ol

C24H29N5O — CID 135469490

IUPAC2-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)anilino]-8-propan-2-ylquinazolin-7-ol
SMILESCC(C)c1c(O)ccc2cnc(Nc3ccc(N4CC5CN(C)CC5C4)cc3)nc12
InChIInChI=1S/C24H29N5O/c1-15(2)22-21(30)9-4-16-10-25-24(27-23(16)22)26-19-5-7-20(8-6-19)29-13-17-11-28(3)12-18(17)14-29/h4-10,15,17-18,30H,11-14H2,1-3H3,(H,25,26,27)
InChIKeyCWPKGZMUFTYTRP-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.20
Rot. Bonds4

About 2-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)anilino]-8-propan-2-ylquinazolin-7-ol

2-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)anilino]-8-propan-2-ylquinazolin-7-ol (PubChem CID 135469490) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)anilino]-8-propan-2-ylquinazolin-7-ol.

Molecular Properties

Compound Name2-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)anilino]-8-propan-2-ylquinazolin-7-ol
PubChem CID135469490
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name2-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)anilino]-8-propan-2-ylquinazolin-7-ol
SMILESCC(C)c1c(O)ccc2cnc(Nc3ccc(N4CC5CN(C)CC5C4)cc3)nc12
InChIInChI=1S/C24H29N5O/c1-15(2)22-21(30)9-4-16-10-25-24(27-23(16)22)26-19-5-7-20(8-6-19)29-13-17-11-28(3)12-18(17)14-29/h4-10,15,17-18,30H,11-14H2,1-3H3,(H,25,26,27)
InChIKeyCWPKGZMUFTYTRP-UHFFFAOYSA-N
XLogP4.20
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)anilino]-8-propan-2-ylquinazolin-7-ol with MolForge

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Related Compounds

2-[4-[4-[(7-methoxy-8-propan-2-ylquinazolin-2-yl)amino]phenyl]piperazin-1-yl]pyrrolidine-1-carbaldehyde
CID 10183960
N-(4-piperazin-1-ylphenyl)-9-propan-2-yl-7H-pyrrolo[3,4-h]quinazolin-2-amine
CID 167674771
4-[(7-bromo-8-hydroxyquinazolin-2-yl)amino]benzenesulfonamide
CID 67102003
N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 68702089
N-[4-(4-methylpiperazin-1-yl)phenyl]-1-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-6-amine
CID 25000971
N-(4-morpholin-4-ylphenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine
CID 67101585
N-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]oxycyclohexyl]acetamide
CID 169158157
benzene;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 159793843
(3aS,6aS)-5-(4-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 170208688
6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1,5-oxazonan-5-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 174180811
2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]quinazolin-8-ol
CID 169158124
4-[(4-chloro-3-methoxyphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidin-2-amine
CID 147510269

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)anilino]-8-propan-2-ylquinazolin-7-ol?
The IUPAC name of 2-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)anilino]-8-propan-2-ylquinazolin-7-ol (CID 135469490) is 2-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)anilino]-8-propan-2-ylquinazolin-7-ol.
What is the SMILES notation for 2-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)anilino]-8-propan-2-ylquinazolin-7-ol?
The canonical SMILES for 2-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)anilino]-8-propan-2-ylquinazolin-7-ol is CC(C)c1c(O)ccc2cnc(Nc3ccc(N4CC5CN(C)CC5C4)cc3)nc12.
What is the InChIKey of 2-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)anilino]-8-propan-2-ylquinazolin-7-ol?
The InChIKey is CWPKGZMUFTYTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c1-15(2)22-21(30)9-4-16-10-25-24(27-23(16)22)26-19-5-7-20(8-6-19)29-13-17-11-28(3)12-18(17)14-29/h4-10,15,17-18,30H,11-14H2,1-3H3,(H,25,26,27).
What are the key properties of 2-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)anilino]-8-propan-2-ylquinazolin-7-ol?
2-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)anilino]-8-propan-2-ylquinazolin-7-ol has a molecular weight of 403.53 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)anilino]-8-propan-2-ylquinazolin-7-ol is sourced from PubChem (CID 135469490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).