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

C27H29N5O3 — CID 58164181

IUPAC4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(1-methylpyrrolidin-3-yl)oxy-3H-indol-6-yl]pyrimidin-2-amine
SMILESCOc1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)cc(OC4CCN(C)C4)c3C1)CO2
InChIInChI=1S/C27H29N5O3/c1-32-8-6-20(14-32)35-26-12-16(22-5-7-29-27(28)31-22)11-24-21(26)13-23(30-24)18-9-17-10-19(33-2)3-4-25(17)34-15-18/h3-5,7,10-12,18,20H,6,8-9,13-15H2,1-2H3,(H2,28,29,31)
InChIKeyZGZCBGBCJVXJRB-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.70
Rot. Bonds5

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

4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(1-methylpyrrolidin-3-yl)oxy-3H-indol-6-yl]pyrimidin-2-amine (PubChem CID 58164181) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(1-methylpyrrolidin-3-yl)oxy-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)oxy-3H-indol-6-yl]pyrimidin-2-amine
PubChem CID58164181
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(1-methylpyrrolidin-3-yl)oxy-3H-indol-6-yl]pyrimidin-2-amine
SMILESCOc1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)cc(OC4CCN(C)C4)c3C1)CO2
InChIInChI=1S/C27H29N5O3/c1-32-8-6-20(14-32)35-26-12-16(22-5-7-29-27(28)31-22)11-24-21(26)13-23(30-24)18-9-17-10-19(33-2)3-4-25(17)34-15-18/h3-5,7,10-12,18,20H,6,8-9,13-15H2,1-2H3,(H2,28,29,31)
InChIKeyZGZCBGBCJVXJRB-UHFFFAOYSA-N
XLogP3.70
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.70
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)oxy-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)oxy-3H-indol-6-yl]pyrimidin-2-amine (CID 58164181) is 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(1-methylpyrrolidin-3-yl)oxy-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)oxy-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)oxy-3H-indol-6-yl]pyrimidin-2-amine is COc1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)cc(OC4CCN(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)oxy-3H-indol-6-yl]pyrimidin-2-amine?
The InChIKey is ZGZCBGBCJVXJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-32-8-6-20(14-32)35-26-12-16(22-5-7-29-27(28)31-22)11-24-21(26)13-23(30-24)18-9-17-10-19(33-2)3-4-25(17)34-15-18/h3-5,7,10-12,18,20H,6,8-9,13-15H2,1-2H3,(H2,28,29,31).
What are the key properties of 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(1-methylpyrrolidin-3-yl)oxy-3H-indol-6-yl]pyrimidin-2-amine?
4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(1-methylpyrrolidin-3-yl)oxy-3H-indol-6-yl]pyrimidin-2-amine has a molecular weight of 471.56 g/mol, XLogP of 3.70, 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-(1-methylpyrrolidin-3-yl)oxy-3H-indol-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 58164181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).