4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(oxolan-3-ylmethoxy)-3H-indol-6-yl]pyrimidin-2-amine

C27H28N4O4 — CID 58164087

IUPAC4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(oxolan-3-ylmethoxy)-3H-indol-6-yl]pyrimidin-2-amine
SMILESCOc1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)cc(OCC4CCOC4)c3C1)CO2
InChIInChI=1S/C27H28N4O4/c1-32-20-2-3-25-18(9-20)8-19(15-35-25)23-12-21-24(30-23)10-17(22-4-6-29-27(28)31-22)11-26(21)34-14-16-5-7-33-13-16/h2-4,6,9-11,16,19H,5,7-8,12-15H2,1H3,(H2,28,29,31)
InChIKeyDSKNUQRHSXRARP-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.03
Rot. Bonds6

About 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(oxolan-3-ylmethoxy)-3H-indol-6-yl]pyrimidin-2-amine

4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(oxolan-3-ylmethoxy)-3H-indol-6-yl]pyrimidin-2-amine (PubChem CID 58164087) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(oxolan-3-ylmethoxy)-3H-indol-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(oxolan-3-ylmethoxy)-3H-indol-6-yl]pyrimidin-2-amine
PubChem CID58164087
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(oxolan-3-ylmethoxy)-3H-indol-6-yl]pyrimidin-2-amine
SMILESCOc1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)cc(OCC4CCOC4)c3C1)CO2
InChIInChI=1S/C27H28N4O4/c1-32-20-2-3-25-18(9-20)8-19(15-35-25)23-12-21-24(30-23)10-17(22-4-6-29-27(28)31-22)11-26(21)34-14-16-5-7-33-13-16/h2-4,6,9-11,16,19H,5,7-8,12-15H2,1H3,(H2,28,29,31)
InChIKeyDSKNUQRHSXRARP-UHFFFAOYSA-N
XLogP4.03
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(oxolan-3-ylmethoxy)-3H-indol-6-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(oxolan-3-ylmethoxy)-3H-indol-6-yl]pyrimidin-2-amine (CID 58164087) is 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(oxolan-3-ylmethoxy)-3H-indol-6-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(oxolan-3-ylmethoxy)-3H-indol-6-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(oxolan-3-ylmethoxy)-3H-indol-6-yl]pyrimidin-2-amine is COc1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)cc(OCC4CCOC4)c3C1)CO2.
What is the InChIKey of 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(oxolan-3-ylmethoxy)-3H-indol-6-yl]pyrimidin-2-amine?
The InChIKey is DSKNUQRHSXRARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-32-20-2-3-25-18(9-20)8-19(15-35-25)23-12-21-24(30-23)10-17(22-4-6-29-27(28)31-22)11-26(21)34-14-16-5-7-33-13-16/h2-4,6,9-11,16,19H,5,7-8,12-15H2,1H3,(H2,28,29,31).
What are the key properties of 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(oxolan-3-ylmethoxy)-3H-indol-6-yl]pyrimidin-2-amine?
4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(oxolan-3-ylmethoxy)-3H-indol-6-yl]pyrimidin-2-amine has a molecular weight of 472.55 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(oxolan-3-ylmethoxy)-3H-indol-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 58164087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).