7-[(3aS,4R,6R,6aR)-2,2,4-trimethyl-4-(quinolin-7-yloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C24H25N5O4 — CID 146346418

IUPAC7-[(3aS,4R,6R,6aR)-2,2,4-trimethyl-4-(quinolin-7-yloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)O[C@H]2[C@H](n3ccc4c(N)ncnc43)O[C@](C)(COc3ccc4cccnc4c3)[C@H]2O1
InChIInChI=1S/C24H25N5O4/c1-23(2)31-18-19(32-23)24(3,12-30-15-7-6-14-5-4-9-26-17(14)11-15)33-22(18)29-10-8-16-20(25)27-13-28-21(16)29/h4-11,13,18-19,22H,12H2,1-3H3,(H2,25,27,28)/t18-,19+,22-,24-/m1/s1
InChIKeyZUPZFQAXCDPKML-OMXLDXBASA-N
MW447.50 g/mol
LogP3.45
Rot. Bonds4

About 7-[(3aS,4R,6R,6aR)-2,2,4-trimethyl-4-(quinolin-7-yloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[(3aS,4R,6R,6aR)-2,2,4-trimethyl-4-(quinolin-7-yloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 146346418) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 7-[(3aS,4R,6R,6aR)-2,2,4-trimethyl-4-(quinolin-7-yloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(3aS,4R,6R,6aR)-2,2,4-trimethyl-4-(quinolin-7-yloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID146346418
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name7-[(3aS,4R,6R,6aR)-2,2,4-trimethyl-4-(quinolin-7-yloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)O[C@H]2[C@H](n3ccc4c(N)ncnc43)O[C@](C)(COc3ccc4cccnc4c3)[C@H]2O1
InChIInChI=1S/C24H25N5O4/c1-23(2)31-18-19(32-23)24(3,12-30-15-7-6-14-5-4-9-26-17(14)11-15)33-22(18)29-10-8-16-20(25)27-13-28-21(16)29/h4-11,13,18-19,22H,12H2,1-3H3,(H2,25,27,28)/t18-,19+,22-,24-/m1/s1
InChIKeyZUPZFQAXCDPKML-OMXLDXBASA-N
XLogP3.45
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[(3aS,4R,6R,6aR)-2,2,4-trimethyl-4-(quinolin-7-yloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4R,6R,6aR)-2,2,4-trimethyl-4-(quinolin-7-yloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(3aS,4R,6R,6aR)-2,2,4-trimethyl-4-(quinolin-7-yloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 146346418) is 7-[(3aS,4R,6R,6aR)-2,2,4-trimethyl-4-(quinolin-7-yloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(3aS,4R,6R,6aR)-2,2,4-trimethyl-4-(quinolin-7-yloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(3aS,4R,6R,6aR)-2,2,4-trimethyl-4-(quinolin-7-yloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine is CC1(C)O[C@H]2[C@H](n3ccc4c(N)ncnc43)O[C@](C)(COc3ccc4cccnc4c3)[C@H]2O1.
What is the InChIKey of 7-[(3aS,4R,6R,6aR)-2,2,4-trimethyl-4-(quinolin-7-yloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ZUPZFQAXCDPKML-OMXLDXBASA-N. The full InChI is InChI=1S/C24H25N5O4/c1-23(2)31-18-19(32-23)24(3,12-30-15-7-6-14-5-4-9-26-17(14)11-15)33-22(18)29-10-8-16-20(25)27-13-28-21(16)29/h4-11,13,18-19,22H,12H2,1-3H3,(H2,25,27,28)/t18-,19+,22-,24-/m1/s1.
What are the key properties of 7-[(3aS,4R,6R,6aR)-2,2,4-trimethyl-4-(quinolin-7-yloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[(3aS,4R,6R,6aR)-2,2,4-trimethyl-4-(quinolin-7-yloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 447.50 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,4R,6R,6aR)-2,2,4-trimethyl-4-(quinolin-7-yloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 146346418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).