6-acetyl-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide

C26H29N5O4 — CID 58310686

IUPAC6-acetyl-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCC(=O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3ccnc(N)n3)cc1OCCN(C)C)CO2
InChIInChI=1S/C26H29N5O4/c1-16(32)17-5-7-23-19(12-17)13-20(15-35-23)25(33)29-22-6-4-18(21-8-9-28-26(27)30-21)14-24(22)34-11-10-31(2)3/h4-9,12,14,20H,10-11,13,15H2,1-3H3,(H,29,33)(H2,27,28,30)
InChIKeyHQJIXYHKOYTBKD-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.06
Rot. Bonds8

About 6-acetyl-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide

6-acetyl-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 58310686) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 6-acetyl-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name6-acetyl-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID58310686
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name6-acetyl-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCC(=O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3ccnc(N)n3)cc1OCCN(C)C)CO2
InChIInChI=1S/C26H29N5O4/c1-16(32)17-5-7-23-19(12-17)13-20(15-35-23)25(33)29-22-6-4-18(21-8-9-28-26(27)30-21)14-24(22)34-11-10-31(2)3/h4-9,12,14,20H,10-11,13,15H2,1-3H3,(H,29,33)(H2,27,28,30)
InChIKeyHQJIXYHKOYTBKD-UHFFFAOYSA-N
XLogP3.06
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 58310901
3-[[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid
CID 67238305
(3S)-3-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N,6-N-dimethyl-3,4-dihydro-2H-chromene-3,6-dicarboxamide
CID 58310640
3-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide
CID 67237891
(3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117075690
(3S)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117075661
(3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 117076500
N-[4-(2-aminopyrimidin-4-yl)-2-[2-(diethylamino)-2-oxoethoxy]phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117075916
N-[4-(2-aminopyrimidin-4-yl)-2-(1-methylpyrrolidin-3-yl)oxyphenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide
CID 58310721
3-N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[2-(dimethylamino)ethoxy]phenyl]-6-N,6-N-dimethyl-3,4-dihydro-2H-chromene-3,6-dicarboxamide
CID 143821855
N-[2-[2-(dimethylamino)ethoxy]-4-quinolin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117077923
(3R)-N-[2-[3-(dimethylamino)propoxy]-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566085

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of 6-acetyl-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 58310686) is 6-acetyl-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for 6-acetyl-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for 6-acetyl-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide is CC(=O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3ccnc(N)n3)cc1OCCN(C)C)CO2.
What is the InChIKey of 6-acetyl-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is HQJIXYHKOYTBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-16(32)17-5-7-23-19(12-17)13-20(15-35-23)25(33)29-22-6-4-18(21-8-9-28-26(27)30-21)14-24(22)34-11-10-31(2)3/h4-9,12,14,20H,10-11,13,15H2,1-3H3,(H,29,33)(H2,27,28,30).
What are the key properties of 6-acetyl-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
6-acetyl-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 58310686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).