2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(pyrimidin-2-ylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C26H34N6O4 — CID 46888064

IUPAC2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(pyrimidin-2-ylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](CNCCNc1ncccn1)O[C@@H]2CC(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C26H34N6O4/c1-26(2)35-23-20(14-22(33)28-11-8-17-15-32-19-7-4-3-6-18(17)19)34-21(24(23)36-26)16-27-12-13-31-25-29-9-5-10-30-25/h3-7,9-10,15,20-21,23-24,27,32H,8,11-14,16H2,1-2H3,(H,28,33)(H,29,30,31)/t20-,21+,23+,24-/m1/s1
InChIKeyXPJUUVBYNXLXMZ-AWAHEQQVSA-N
MW494.60 g/mol
LogP2.00
Rot. Bonds11

About 2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(pyrimidin-2-ylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(pyrimidin-2-ylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 46888064) has the molecular formula C26H34N6O4 and a molecular weight of 494.60 g/mol. Its IUPAC name is 2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(pyrimidin-2-ylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(pyrimidin-2-ylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
PubChem CID46888064
Molecular FormulaC26H34N6O4
Molecular Weight494.60 g/mol
Exact Mass494.26
IUPAC Name2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(pyrimidin-2-ylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](CNCCNc1ncccn1)O[C@@H]2CC(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C26H34N6O4/c1-26(2)35-23-20(14-22(33)28-11-8-17-15-32-19-7-4-3-6-18(17)19)34-21(24(23)36-26)16-27-12-13-31-25-29-9-5-10-30-25/h3-7,9-10,15,20-21,23-24,27,32H,8,11-14,16H2,1-2H3,(H,28,33)(H,29,30,31)/t20-,21+,23+,24-/m1/s1
InChIKeyXPJUUVBYNXLXMZ-AWAHEQQVSA-N
XLogP2.00
TPSA122.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(pyrimidin-2-ylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide with MolForge

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Related Compounds

3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257
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CID 109309599
N'-cyclopentyl-N-[2-(1H-indol-3-yl)ethyl]propanediamide
CID 108942165
ethane-1,2-diamine;N-[2-(1H-indol-3-yl)ethyl]-2-pyridin-4-ylacetamide;platinum
CID 142609872
N-[2-(1H-indol-3-yl)ethyl]-2-piperidin-4-ylacetamide
CID 61258585
N-[2-(1H-indol-3-yl)ethyl]-2-quinolin-8-ylacetamide
CID 51320623
N-cyclopropyl-2-[2-(1H-indol-3-yl)ethylamino]pyrimidine-4-carboxamide
CID 109295766
N-[2-(1H-indol-3-yl)ethyl]-2-(2H-tetrazol-5-yl)acetamide
CID 110499402
N-cyclopropyl-2-[2-(1H-indol-3-yl)ethylamino]pyrimidine-5-carboxamide
CID 109247309
N-[2-(1H-indol-3-yl)ethyl]-2-(pyridin-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109258682
3-chloro-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 588711
N,N-diethyl-6-[2-(1H-indol-3-yl)ethylamino]pyridine-3-carboxamide
CID 109159691

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(pyrimidin-2-ylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of 2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(pyrimidin-2-ylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 46888064) is 2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(pyrimidin-2-ylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(pyrimidin-2-ylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(pyrimidin-2-ylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is CC1(C)O[C@@H]2[C@H](O1)[C@H](CNCCNc1ncccn1)O[C@@H]2CC(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(pyrimidin-2-ylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The InChIKey is XPJUUVBYNXLXMZ-AWAHEQQVSA-N. The full InChI is InChI=1S/C26H34N6O4/c1-26(2)35-23-20(14-22(33)28-11-8-17-15-32-19-7-4-3-6-18(17)19)34-21(24(23)36-26)16-27-12-13-31-25-29-9-5-10-30-25/h3-7,9-10,15,20-21,23-24,27,32H,8,11-14,16H2,1-2H3,(H,28,33)(H,29,30,31)/t20-,21+,23+,24-/m1/s1.
What are the key properties of 2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(pyrimidin-2-ylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(pyrimidin-2-ylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 494.60 g/mol, XLogP of 2.00, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(pyrimidin-2-ylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 46888064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).