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

C27H28N4O4 — CID 58164193

IUPAC4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(oxan-4-yloxy)-3H-indol-6-yl]pyrimidin-2-amine
SMILESCOc1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)cc(OC4CCOCC4)c3C1)CO2
InChIInChI=1S/C27H28N4O4/c1-32-20-2-3-25-17(11-20)10-18(15-34-25)23-14-21-24(30-23)12-16(22-4-7-29-27(28)31-22)13-26(21)35-19-5-8-33-9-6-19/h2-4,7,11-13,18-19H,5-6,8-10,14-15H2,1H3,(H2,28,29,31)
InChIKeyOJSUVZMDROWBLX-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.17
Rot. Bonds5

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

4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(oxan-4-yloxy)-3H-indol-6-yl]pyrimidin-2-amine (PubChem CID 58164193) 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-(oxan-4-yloxy)-3H-indol-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(oxan-4-yloxy)-3H-indol-6-yl]pyrimidin-2-amine
PubChem CID58164193
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(oxan-4-yloxy)-3H-indol-6-yl]pyrimidin-2-amine
SMILESCOc1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)cc(OC4CCOCC4)c3C1)CO2
InChIInChI=1S/C27H28N4O4/c1-32-20-2-3-25-17(11-20)10-18(15-34-25)23-14-21-24(30-23)12-16(22-4-7-29-27(28)31-22)13-26(21)35-19-5-8-33-9-6-19/h2-4,7,11-13,18-19H,5-6,8-10,14-15H2,1H3,(H2,28,29,31)
InChIKeyOJSUVZMDROWBLX-UHFFFAOYSA-N
XLogP4.17
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.17
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-(oxan-4-yloxy)-3H-indol-6-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(oxan-4-yloxy)-3H-indol-6-yl]pyrimidin-2-amine (CID 58164193) is 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(oxan-4-yloxy)-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-(oxan-4-yloxy)-3H-indol-6-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(oxan-4-yloxy)-3H-indol-6-yl]pyrimidin-2-amine is COc1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)cc(OC4CCOCC4)c3C1)CO2.
What is the InChIKey of 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(oxan-4-yloxy)-3H-indol-6-yl]pyrimidin-2-amine?
The InChIKey is OJSUVZMDROWBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-32-20-2-3-25-17(11-20)10-18(15-34-25)23-14-21-24(30-23)12-16(22-4-7-29-27(28)31-22)13-26(21)35-19-5-8-33-9-6-19/h2-4,7,11-13,18-19H,5-6,8-10,14-15H2,1H3,(H2,28,29,31).
What are the key properties of 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(oxan-4-yloxy)-3H-indol-6-yl]pyrimidin-2-amine?
4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(oxan-4-yloxy)-3H-indol-6-yl]pyrimidin-2-amine has a molecular weight of 472.55 g/mol, XLogP of 4.17, 5 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-(oxan-4-yloxy)-3H-indol-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 58164193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).