3-[3-[5-[2-(2-hydroxypropylamino)-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide

C25H34N6O3 — CID 69149921

IUPAC3-[3-[5-[2-(2-hydroxypropylamino)-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide
SMILESCc1nc(NCC(C)O)nc(C)c1C(=O)N1CC2CN(c3cccc(CCC(N)=O)c3)CC2C1
InChIInChI=1S/C25H34N6O3/c1-15(32)10-27-25-28-16(2)23(17(3)29-25)24(34)31-13-19-11-30(12-20(19)14-31)21-6-4-5-18(9-21)7-8-22(26)33/h4-6,9,15,19-20,32H,7-8,10-14H2,1-3H3,(H2,26,33)(H,27,28,29)
InChIKeyCJMWBPROWSARFZ-UHFFFAOYSA-N
MW466.59 g/mol
LogP1.51
Rot. Bonds8

About 3-[3-[5-[2-(2-hydroxypropylamino)-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide

3-[3-[5-[2-(2-hydroxypropylamino)-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide (PubChem CID 69149921) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is 3-[3-[5-[2-(2-hydroxypropylamino)-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide.

Molecular Properties

Compound Name3-[3-[5-[2-(2-hydroxypropylamino)-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide
PubChem CID69149921
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Name3-[3-[5-[2-(2-hydroxypropylamino)-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide
SMILESCc1nc(NCC(C)O)nc(C)c1C(=O)N1CC2CN(c3cccc(CCC(N)=O)c3)CC2C1
InChIInChI=1S/C25H34N6O3/c1-15(32)10-27-25-28-16(2)23(17(3)29-25)24(34)31-13-19-11-30(12-20(19)14-31)21-6-4-5-18(9-21)7-8-22(26)33/h4-6,9,15,19-20,32H,7-8,10-14H2,1-3H3,(H2,26,33)(H,27,28,29)
InChIKeyCJMWBPROWSARFZ-UHFFFAOYSA-N
XLogP1.51
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[3-[5-[2-(2-hydroxypropylamino)-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[2-(2-hydroxypropylamino)-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide?
The IUPAC name of 3-[3-[5-[2-(2-hydroxypropylamino)-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide (CID 69149921) is 3-[3-[5-[2-(2-hydroxypropylamino)-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide.
What is the SMILES notation for 3-[3-[5-[2-(2-hydroxypropylamino)-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide?
The canonical SMILES for 3-[3-[5-[2-(2-hydroxypropylamino)-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide is Cc1nc(NCC(C)O)nc(C)c1C(=O)N1CC2CN(c3cccc(CCC(N)=O)c3)CC2C1.
What is the InChIKey of 3-[3-[5-[2-(2-hydroxypropylamino)-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide?
The InChIKey is CJMWBPROWSARFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-15(32)10-27-25-28-16(2)23(17(3)29-25)24(34)31-13-19-11-30(12-20(19)14-31)21-6-4-5-18(9-21)7-8-22(26)33/h4-6,9,15,19-20,32H,7-8,10-14H2,1-3H3,(H2,26,33)(H,27,28,29).
What are the key properties of 3-[3-[5-[2-(2-hydroxypropylamino)-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide?
3-[3-[5-[2-(2-hydroxypropylamino)-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide has a molecular weight of 466.59 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[2-(2-hydroxypropylamino)-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide is sourced from PubChem (CID 69149921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).