(3aR,4R,6S,6aS)-N-cyclopropyl-2,2-dimethyl-4-[6-[2-[1-(naphthalen-1-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide

C37H37N7O4 — CID 10461848

IUPAC(3aR,4R,6S,6aS)-N-cyclopropyl-2,2-dimethyl-4-[6-[2-[1-(naphthalen-1-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)NC1CC1)O[C@H]2n1cnc2c(NCCc3cn(Cc4cccc5ccccc45)c4ccccc34)ncnc21
InChIInChI=1S/C37H37N7O4/c1-37(2)47-30-31(35(45)42-25-14-15-25)46-36(32(30)48-37)44-21-41-29-33(39-20-40-34(29)44)38-17-16-24-19-43(28-13-6-5-12-27(24)28)18-23-10-7-9-22-8-3-4-11-26(22)23/h3-13,19-21,25,30-32,36H,14-18H2,1-2H3,(H,42,45)(H,38,39,40)/t30-,31+,32-,36-/m1/s1
InChIKeyBIQSNDZKSFSESK-NLVFCZGTSA-N
MW643.75 g/mol
LogP5.33
Rot. Bonds9

About (3aR,4R,6S,6aS)-N-cyclopropyl-2,2-dimethyl-4-[6-[2-[1-(naphthalen-1-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide

(3aR,4R,6S,6aS)-N-cyclopropyl-2,2-dimethyl-4-[6-[2-[1-(naphthalen-1-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide (PubChem CID 10461848) has the molecular formula C37H37N7O4 and a molecular weight of 643.75 g/mol. Its IUPAC name is (3aR,4R,6S,6aS)-N-cyclopropyl-2,2-dimethyl-4-[6-[2-[1-(naphthalen-1-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide.

Molecular Properties

Compound Name(3aR,4R,6S,6aS)-N-cyclopropyl-2,2-dimethyl-4-[6-[2-[1-(naphthalen-1-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
PubChem CID10461848
Molecular FormulaC37H37N7O4
Molecular Weight643.75 g/mol
Exact Mass643.29
IUPAC Name(3aR,4R,6S,6aS)-N-cyclopropyl-2,2-dimethyl-4-[6-[2-[1-(naphthalen-1-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)NC1CC1)O[C@H]2n1cnc2c(NCCc3cn(Cc4cccc5ccccc45)c4ccccc34)ncnc21
InChIInChI=1S/C37H37N7O4/c1-37(2)47-30-31(35(45)42-25-14-15-25)46-36(32(30)48-37)44-21-41-29-33(39-20-40-34(29)44)38-17-16-24-19-43(28-13-6-5-12-27(24)28)18-23-10-7-9-22-8-3-4-11-26(22)23/h3-13,19-21,25,30-32,36H,14-18H2,1-2H3,(H,42,45)(H,38,39,40)/t30-,31+,32-,36-/m1/s1
InChIKeyBIQSNDZKSFSESK-NLVFCZGTSA-N
XLogP5.33
TPSA117.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.75
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3aR,4R,6S,6aS)-N-cyclopropyl-2,2-dimethyl-4-[6-[2-[1-(naphthalen-1-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide with MolForge

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Related Compounds

(3aR,4R,6S,6aS)-4-[6-[2-(1-cyclopentyl-2-methylindol-3-yl)ethylamino]purin-9-yl]-N-cyclopropyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10099855
(2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-(cyclopropylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
CID 46876498
N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-piperidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide
CID 19365686
(2R,3R,4S)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-piperidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide
CID 54046901
(3aR,4R,6S,6aS)-N-ethyl-4-[6-(2-phenylethylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide
CID 46836486
(3aR,4R,6S,6aS)-N-(2-hydroxyethyl)-4-[6-(2-phenylethylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide
CID 46836485
[2,2-dimethyl-4-[6-(3-phenylpropylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 58882212
(3aR,4R,6S,6aS)-4-[6-(benzylcarbamoylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10743378
[(3aS,4R,6R)-4-[6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-(2-oxopropyl)carbamate
CID 157450450
(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10835603
N-[9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 122482841
(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-(2-fluoroethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10713923

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,6aS)-N-cyclopropyl-2,2-dimethyl-4-[6-[2-[1-(naphthalen-1-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
The IUPAC name of (3aR,4R,6S,6aS)-N-cyclopropyl-2,2-dimethyl-4-[6-[2-[1-(naphthalen-1-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide (CID 10461848) is (3aR,4R,6S,6aS)-N-cyclopropyl-2,2-dimethyl-4-[6-[2-[1-(naphthalen-1-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide.
What is the SMILES notation for (3aR,4R,6S,6aS)-N-cyclopropyl-2,2-dimethyl-4-[6-[2-[1-(naphthalen-1-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
The canonical SMILES for (3aR,4R,6S,6aS)-N-cyclopropyl-2,2-dimethyl-4-[6-[2-[1-(naphthalen-1-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)NC1CC1)O[C@H]2n1cnc2c(NCCc3cn(Cc4cccc5ccccc45)c4ccccc34)ncnc21.
What is the InChIKey of (3aR,4R,6S,6aS)-N-cyclopropyl-2,2-dimethyl-4-[6-[2-[1-(naphthalen-1-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
The InChIKey is BIQSNDZKSFSESK-NLVFCZGTSA-N. The full InChI is InChI=1S/C37H37N7O4/c1-37(2)47-30-31(35(45)42-25-14-15-25)46-36(32(30)48-37)44-21-41-29-33(39-20-40-34(29)44)38-17-16-24-19-43(28-13-6-5-12-27(24)28)18-23-10-7-9-22-8-3-4-11-26(22)23/h3-13,19-21,25,30-32,36H,14-18H2,1-2H3,(H,42,45)(H,38,39,40)/t30-,31+,32-,36-/m1/s1.
What are the key properties of (3aR,4R,6S,6aS)-N-cyclopropyl-2,2-dimethyl-4-[6-[2-[1-(naphthalen-1-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
(3aR,4R,6S,6aS)-N-cyclopropyl-2,2-dimethyl-4-[6-[2-[1-(naphthalen-1-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide has a molecular weight of 643.75 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,6aS)-N-cyclopropyl-2,2-dimethyl-4-[6-[2-[1-(naphthalen-1-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide is sourced from PubChem (CID 10461848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).