5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-2-pyridin-4-ylpyrimidine-4-carboxamide

C27H30N6O2 — CID 173143234

IUPAC5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-2-pyridin-4-ylpyrimidine-4-carboxamide
SMILESCc1nc(-c2ccncc2)nc(C(N)=O)c1C(=O)N1CC2CN(CCCc3ccccc3)C[C@H]2C1
InChIInChI=1S/C27H30N6O2/c1-18-23(24(25(28)34)31-26(30-18)20-9-11-29-12-10-20)27(35)33-16-21-14-32(15-22(21)17-33)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12,21-22H,5,8,13-17H2,1H3,(H2,28,34)/t21-,22?/m0/s1
InChIKeyHJFCUKUAWKAXJT-HMTLIYDFSA-N
MW470.58 g/mol
LogP2.58
Rot. Bonds7

About 5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-2-pyridin-4-ylpyrimidine-4-carboxamide

5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-2-pyridin-4-ylpyrimidine-4-carboxamide (PubChem CID 173143234) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-2-pyridin-4-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-2-pyridin-4-ylpyrimidine-4-carboxamide
PubChem CID173143234
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-2-pyridin-4-ylpyrimidine-4-carboxamide
SMILESCc1nc(-c2ccncc2)nc(C(N)=O)c1C(=O)N1CC2CN(CCCc3ccccc3)C[C@H]2C1
InChIInChI=1S/C27H30N6O2/c1-18-23(24(25(28)34)31-26(30-18)20-9-11-29-12-10-20)27(35)33-16-21-14-32(15-22(21)17-33)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12,21-22H,5,8,13-17H2,1H3,(H2,28,34)/t21-,22?/m0/s1
InChIKeyHJFCUKUAWKAXJT-HMTLIYDFSA-N
XLogP2.58
TPSA105.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-2-pyridin-4-ylpyrimidine-4-carboxamide with MolForge

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Related Compounds

2-(4-acetylpiperazin-1-yl)-6-methyl-5-[2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrimidine-4-carboxamide
CID 173179980
(4,6-dimethylpyrimidin-5-yl)-[2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 68578742
2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3,5-dimethylbenzamide
CID 173143290
2-[5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-N-carbamoylacetamide
CID 173143315
2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-bromobenzamide
CID 173143270
5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1-methylpyrazole-3-carboxamide
CID 21076254
2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-5-ethoxy-3-methylbenzamide
CID 173143161
4-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-4-oxobutanamide
CID 173143227
2-[3-[(3aS)-5-(isoquinoline-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]benzamide
CID 173143233
[2-(3-anilinopropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethyl-3-pyridinyl)methanone
CID 69148489
(4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)-[2-(3-phenylbutyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 71220892
(4,6-dimethyl-2-methylsulfonylpyrimidin-5-yl)-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 70880779

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-2-pyridin-4-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-2-pyridin-4-ylpyrimidine-4-carboxamide (CID 173143234) is 5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-2-pyridin-4-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-2-pyridin-4-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-2-pyridin-4-ylpyrimidine-4-carboxamide is Cc1nc(-c2ccncc2)nc(C(N)=O)c1C(=O)N1CC2CN(CCCc3ccccc3)C[C@H]2C1.
What is the InChIKey of 5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-2-pyridin-4-ylpyrimidine-4-carboxamide?
The InChIKey is HJFCUKUAWKAXJT-HMTLIYDFSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-18-23(24(25(28)34)31-26(30-18)20-9-11-29-12-10-20)27(35)33-16-21-14-32(15-22(21)17-33)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12,21-22H,5,8,13-17H2,1H3,(H2,28,34)/t21-,22?/m0/s1.
What are the key properties of 5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-2-pyridin-4-ylpyrimidine-4-carboxamide?
5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-2-pyridin-4-ylpyrimidine-4-carboxamide has a molecular weight of 470.58 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-2-pyridin-4-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 173143234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).