N-[2-[2-(dimethylamino)ethoxy]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide

C26H26FN5O3 — CID 58310647

IUPACN-[2-[2-(dimethylamino)ethoxy]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCN(C)CCOc1cc(-c2ncnc3[nH]ccc23)ccc1NC(=O)C1COc2ccc(F)cc2C1
InChIInChI=1S/C26H26FN5O3/c1-32(2)9-10-34-23-13-16(24-20-7-8-28-25(20)30-15-29-24)3-5-21(23)31-26(33)18-11-17-12-19(27)4-6-22(17)35-14-18/h3-8,12-13,15,18H,9-11,14H2,1-2H3,(H,31,33)(H,28,29,30)
InChIKeyXVFOPYGTHGXEMX-UHFFFAOYSA-N
MW475.52 g/mol
LogP3.89
Rot. Bonds7

About N-[2-[2-(dimethylamino)ethoxy]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide

N-[2-[2-(dimethylamino)ethoxy]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 58310647) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethoxy]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID58310647
Molecular FormulaC26H26FN5O3
Molecular Weight475.52 g/mol
Exact Mass475.20
IUPAC NameN-[2-[2-(dimethylamino)ethoxy]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCN(C)CCOc1cc(-c2ncnc3[nH]ccc23)ccc1NC(=O)C1COc2ccc(F)cc2C1
InChIInChI=1S/C26H26FN5O3/c1-32(2)9-10-34-23-13-16(24-20-7-8-28-25(20)30-15-29-24)3-5-21(23)31-26(33)18-11-17-12-19(27)4-6-22(17)35-14-18/h3-8,12-13,15,18H,9-11,14H2,1-2H3,(H,31,33)(H,28,29,30)
InChIKeyXVFOPYGTHGXEMX-UHFFFAOYSA-N
XLogP3.89
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide (CID 58310647) is N-[2-[2-(dimethylamino)ethoxy]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethoxy]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethoxy]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide is CN(C)CCOc1cc(-c2ncnc3[nH]ccc23)ccc1NC(=O)C1COc2ccc(F)cc2C1.
What is the InChIKey of N-[2-[2-(dimethylamino)ethoxy]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is XVFOPYGTHGXEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-32(2)9-10-34-23-13-16(24-20-7-8-28-25(20)30-15-29-24)3-5-21(23)31-26(33)18-11-17-12-19(27)4-6-22(17)35-14-18/h3-8,12-13,15,18H,9-11,14H2,1-2H3,(H,31,33)(H,28,29,30).
What are the key properties of N-[2-[2-(dimethylamino)ethoxy]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide?
N-[2-[2-(dimethylamino)ethoxy]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 475.52 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethoxy]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 58310647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).