4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-[(1-methylpyrrolidin-3-yl)methoxy]-3H-indol-6-yl]pyrimidin-2-amine

C28H31N5O3 — CID 58164093

IUPAC4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-[(1-methylpyrrolidin-3-yl)methoxy]-3H-indol-6-yl]pyrimidin-2-amine
SMILESCOc1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)cc(OCC4CCN(C)C4)c3C1)CO2
InChIInChI=1S/C28H31N5O3/c1-33-8-6-17(14-33)15-35-27-12-18(23-5-7-30-28(29)32-23)11-25-22(27)13-24(31-25)20-9-19-10-21(34-2)3-4-26(19)36-16-20/h3-5,7,10-12,17,20H,6,8-9,13-16H2,1-2H3,(H2,29,30,32)
InChIKeyXRUJMUINERQIEO-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.94
Rot. Bonds6

About 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-[(1-methylpyrrolidin-3-yl)methoxy]-3H-indol-6-yl]pyrimidin-2-amine

4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-[(1-methylpyrrolidin-3-yl)methoxy]-3H-indol-6-yl]pyrimidin-2-amine (PubChem CID 58164093) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-[(1-methylpyrrolidin-3-yl)methoxy]-3H-indol-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-[(1-methylpyrrolidin-3-yl)methoxy]-3H-indol-6-yl]pyrimidin-2-amine
PubChem CID58164093
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-[(1-methylpyrrolidin-3-yl)methoxy]-3H-indol-6-yl]pyrimidin-2-amine
SMILESCOc1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)cc(OCC4CCN(C)C4)c3C1)CO2
InChIInChI=1S/C28H31N5O3/c1-33-8-6-17(14-33)15-35-27-12-18(23-5-7-30-28(29)32-23)11-25-22(27)13-24(31-25)20-9-19-10-21(34-2)3-4-26(19)36-16-20/h3-5,7,10-12,17,20H,6,8-9,13-16H2,1-2H3,(H2,29,30,32)
InChIKeyXRUJMUINERQIEO-UHFFFAOYSA-N
XLogP3.94
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.94
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-[(1-methylpyrrolidin-3-yl)methoxy]-3H-indol-6-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-[(1-methylpyrrolidin-3-yl)methoxy]-3H-indol-6-yl]pyrimidin-2-amine (CID 58164093) is 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-[(1-methylpyrrolidin-3-yl)methoxy]-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-[(1-methylpyrrolidin-3-yl)methoxy]-3H-indol-6-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-[(1-methylpyrrolidin-3-yl)methoxy]-3H-indol-6-yl]pyrimidin-2-amine is COc1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)cc(OCC4CCN(C)C4)c3C1)CO2.
What is the InChIKey of 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-[(1-methylpyrrolidin-3-yl)methoxy]-3H-indol-6-yl]pyrimidin-2-amine?
The InChIKey is XRUJMUINERQIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-33-8-6-17(14-33)15-35-27-12-18(23-5-7-30-28(29)32-23)11-25-22(27)13-24(31-25)20-9-19-10-21(34-2)3-4-26(19)36-16-20/h3-5,7,10-12,17,20H,6,8-9,13-16H2,1-2H3,(H2,29,30,32).
What are the key properties of 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-[(1-methylpyrrolidin-3-yl)methoxy]-3H-indol-6-yl]pyrimidin-2-amine?
4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-[(1-methylpyrrolidin-3-yl)methoxy]-3H-indol-6-yl]pyrimidin-2-amine has a molecular weight of 485.59 g/mol, XLogP of 3.94, 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-[(1-methylpyrrolidin-3-yl)methoxy]-3H-indol-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 58164093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).