3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone

C26H26N6O — CID 160854739

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone
SMILESO=C(c1cc2cc(Cc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCN2CCCC2C1
InChIInChI=1S/C26H26N6O/c33-26(32-13-12-31-11-3-4-20(31)17-32)24-16-19-14-18(6-7-21(19)29-24)15-25-28-10-8-23(30-25)22-5-1-2-9-27-22/h1-2,5-10,14,16,20,29H,3-4,11-13,15,17H2
InChIKeySJSHWBKYVUOZOL-UHFFFAOYSA-N
MW438.54 g/mol
LogP3.53
Rot. Bonds4

About 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone (PubChem CID 160854739) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone
PubChem CID160854739
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone
SMILESO=C(c1cc2cc(Cc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCN2CCCC2C1
InChIInChI=1S/C26H26N6O/c33-26(32-13-12-31-11-3-4-20(31)17-32)24-16-19-14-18(6-7-21(19)29-24)15-25-28-10-8-23(30-25)22-5-1-2-9-27-22/h1-2,5-10,14,16,20,29H,3-4,11-13,15,17H2
InChIKeySJSHWBKYVUOZOL-UHFFFAOYSA-N
XLogP3.53
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(morpholine-4-carbonyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone
CID 161499880
[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 71233669
2-methyl-2-[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]propanenitrile
CID 160807832
(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 78043501
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(5-bromo-1H-indol-2-yl)methanone
CID 49224964
[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 71233665
[5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 161060343
6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl-[5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]methanone
CID 161304597
2-[1-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]cyclopropyl]acetonitrile
CID 158710998
ethyl 4-[(3R)-1-(5-fluoro-1H-indole-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
CID 42239803
[4-(oxan-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 123649106
[4-(2-methoxyethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 71233752

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone (CID 160854739) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone is O=C(c1cc2cc(Cc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCN2CCCC2C1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone?
The InChIKey is SJSHWBKYVUOZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O/c33-26(32-13-12-31-11-3-4-20(31)17-32)24-16-19-14-18(6-7-21(19)29-24)15-25-28-10-8-23(30-25)22-5-1-2-9-27-22/h1-2,5-10,14,16,20,29H,3-4,11-13,15,17H2.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone has a molecular weight of 438.54 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone is sourced from PubChem (CID 160854739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).