3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide

C31H29N5O3 — CID 58164161

IUPAC3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCOc1ccccc1CCNC(=O)c1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)ccc3C1)CO2
InChIInChI=1S/C31H29N5O3/c1-38-28-5-3-2-4-19(28)10-12-33-30(37)22-8-9-29-23(14-22)15-24(18-39-29)27-17-21-7-6-20(16-26(21)35-27)25-11-13-34-31(32)36-25/h2-9,11,13-14,16,24H,10,12,15,17-18H2,1H3,(H,33,37)(H2,32,34,36)
InChIKeyHXJNPHGWWREGMJ-UHFFFAOYSA-N
MW519.61 g/mol
LogP4.59
Rot. Bonds7

About 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide

3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 58164161) has the molecular formula C31H29N5O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound Name3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID58164161
Molecular FormulaC31H29N5O3
Molecular Weight519.61 g/mol
Exact Mass519.23
IUPAC Name3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCOc1ccccc1CCNC(=O)c1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)ccc3C1)CO2
InChIInChI=1S/C31H29N5O3/c1-38-28-5-3-2-4-19(28)10-12-33-30(37)22-8-9-29-23(14-22)15-24(18-39-29)27-17-21-7-6-20(16-26(21)35-27)25-11-13-34-31(32)36-25/h2-9,11,13-14,16,24H,10,12,15,17-18H2,1H3,(H,33,37)(H2,32,34,36)
InChIKeyHXJNPHGWWREGMJ-UHFFFAOYSA-N
XLogP4.59
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide?
The IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide (CID 58164161) is 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide.
What is the SMILES notation for 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide?
The canonical SMILES for 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide is COc1ccccc1CCNC(=O)c1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)ccc3C1)CO2.
What is the InChIKey of 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is HXJNPHGWWREGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O3/c1-38-28-5-3-2-4-19(28)10-12-33-30(37)22-8-9-29-23(14-22)15-24(18-39-29)27-17-21-7-6-20(16-26(21)35-27)25-11-13-34-31(32)36-25/h2-9,11,13-14,16,24H,10,12,15,17-18H2,1H3,(H,33,37)(H2,32,34,36).
What are the key properties of 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide?
3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 519.61 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 58164161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).