5-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N-ethylpyrimidin-2-amine

C20H32N4O2 — CID 119060248

IUPAC5-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N-ethylpyrimidin-2-amine
SMILESCCNc1ncc(CN2CC[C@]3(OC)CC[C@@H](OCC4CC4)C[C@H]23)cn1
InChIInChI=1S/C20H32N4O2/c1-3-21-19-22-11-16(12-23-19)13-24-9-8-20(25-2)7-6-17(10-18(20)24)26-14-15-4-5-15/h11-12,15,17-18H,3-10,13-14H2,1-2H3,(H,21,22,23)/t17-,18+,20-/m1/s1
InChIKeyIWTLWQPSJPKQBT-WSTZPKSXSA-N
MW360.50 g/mol
LogP2.85
Rot. Bonds8

About 5-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N-ethylpyrimidin-2-amine

5-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N-ethylpyrimidin-2-amine (PubChem CID 119060248) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 5-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N-ethylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N-ethylpyrimidin-2-amine
PubChem CID119060248
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name5-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N-ethylpyrimidin-2-amine
SMILESCCNc1ncc(CN2CC[C@]3(OC)CC[C@@H](OCC4CC4)C[C@H]23)cn1
InChIInChI=1S/C20H32N4O2/c1-3-21-19-22-11-16(12-23-19)13-24-9-8-20(25-2)7-6-17(10-18(20)24)26-14-15-4-5-15/h11-12,15,17-18H,3-10,13-14H2,1-2H3,(H,21,22,23)/t17-,18+,20-/m1/s1
InChIKeyIWTLWQPSJPKQBT-WSTZPKSXSA-N
XLogP2.85
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N-ethylpyrimidin-2-amine with MolForge

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Related Compounds

(3aR,6R,7aS)-6-(cyclopropylmethoxy)-1-[(2,4-difluorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119066647
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119070185
(3aR,6S,7aS)-6-(cyclopropylmethoxy)-1-[2-(1H-imidazol-2-yl)ethyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 118781216
3-[2-[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]ethyl]-1H-imidazol-2-one
CID 118780233
6-(cyclopropylmethoxy)-1-(5,6-dimethylpyrimidin-4-yl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 156609607
5-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]pyrimidin-2-amine
CID 118785595
[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 118768700
1-[6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-3-ylethanone
CID 156607803
1-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(3,5-difluorophenyl)ethanone
CID 119070041
6-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]pyrazine-2-carboxamide
CID 119072532
3a-methoxy-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 156607692
[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(aminomethyl)phenyl]methanone
CID 118782946

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N-ethylpyrimidin-2-amine?
The IUPAC name of 5-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N-ethylpyrimidin-2-amine (CID 119060248) is 5-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N-ethylpyrimidin-2-amine.
What is the SMILES notation for 5-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N-ethylpyrimidin-2-amine?
The canonical SMILES for 5-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N-ethylpyrimidin-2-amine is CCNc1ncc(CN2CC[C@]3(OC)CC[C@@H](OCC4CC4)C[C@H]23)cn1.
What is the InChIKey of 5-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N-ethylpyrimidin-2-amine?
The InChIKey is IWTLWQPSJPKQBT-WSTZPKSXSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-3-21-19-22-11-16(12-23-19)13-24-9-8-20(25-2)7-6-17(10-18(20)24)26-14-15-4-5-15/h11-12,15,17-18H,3-10,13-14H2,1-2H3,(H,21,22,23)/t17-,18+,20-/m1/s1.
What are the key properties of 5-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N-ethylpyrimidin-2-amine?
5-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N-ethylpyrimidin-2-amine has a molecular weight of 360.50 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N-ethylpyrimidin-2-amine is sourced from PubChem (CID 119060248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).