N-[3-[2-(dimethylamino)ethyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide

C27H25N5O2 — CID 59813871

IUPACN-[3-[2-(dimethylamino)ethyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide
SMILESCN(C)CCc1cccc(NC(=O)c2cccc3cc(Oc4ncnc5[nH]ccc45)ccc23)c1
InChIInChI=1S/C27H25N5O2/c1-32(2)14-12-18-5-3-7-20(15-18)31-26(33)23-8-4-6-19-16-21(9-10-22(19)23)34-27-24-11-13-28-25(24)29-17-30-27/h3-11,13,15-17H,12,14H2,1-2H3,(H,31,33)(H,28,29,30)
InChIKeyHJKZZWIQAADVPF-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.26
Rot. Bonds7

About N-[3-[2-(dimethylamino)ethyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide

N-[3-[2-(dimethylamino)ethyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide (PubChem CID 59813871) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)ethyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide
PubChem CID59813871
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC NameN-[3-[2-(dimethylamino)ethyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide
SMILESCN(C)CCc1cccc(NC(=O)c2cccc3cc(Oc4ncnc5[nH]ccc45)ccc23)c1
InChIInChI=1S/C27H25N5O2/c1-32(2)14-12-18-5-3-7-20(15-18)31-26(33)23-8-4-6-19-16-21(9-10-22(19)23)34-27-24-11-13-28-25(24)29-17-30-27/h3-11,13,15-17H,12,14H2,1-2H3,(H,31,33)(H,28,29,30)
InChIKeyHJKZZWIQAADVPF-UHFFFAOYSA-N
XLogP5.26
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-N-[4-(trifluoromethoxy)phenyl]naphthalene-1-carboxamide
CID 59813523
N-(5-tert-butyl-1,2-oxazol-3-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide
CID 59813569
N-(3-methoxyphenyl)-6-[6-(methylamino)pyrimidin-4-yl]oxynaphthalene-1-carboxamide
CID 59813351
N-(4-chlorophenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)naphthalene-1-carboxamide
CID 59813234
N-(3-cyclopropylphenyl)-6-[6-(methoxymethyl)pyrimidin-4-yl]oxynaphthalene-1-carboxamide
CID 23652495
6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethoxy)phenyl]naphthalene-1-carboxamide
CID 23653451
N-(4-tert-butylphenyl)-6-[6-(hydroxymethyl)pyrimidin-4-yl]oxynaphthalene-1-carboxamide
CID 23653203
N-(4-chlorophenyl)-6-pyrimidin-4-yloxynaphthalene-1-carboxamide
CID 24824044
1-(3-fluorophenyl)-6-oxo-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]pyridazine-3-carboxamide
CID 141497654
3-amino-N-[4-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-2-phenylmethoxybenzamide
CID 163587065
(E)-2-cyano-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]prop-2-enamide
CID 71014291
2,2,2-trifluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetamide
CID 170214177

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)ethyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide?
The IUPAC name of N-[3-[2-(dimethylamino)ethyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide (CID 59813871) is N-[3-[2-(dimethylamino)ethyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide.
What is the SMILES notation for N-[3-[2-(dimethylamino)ethyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide?
The canonical SMILES for N-[3-[2-(dimethylamino)ethyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide is CN(C)CCc1cccc(NC(=O)c2cccc3cc(Oc4ncnc5[nH]ccc45)ccc23)c1.
What is the InChIKey of N-[3-[2-(dimethylamino)ethyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide?
The InChIKey is HJKZZWIQAADVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-32(2)14-12-18-5-3-7-20(15-18)31-26(33)23-8-4-6-19-16-21(9-10-22(19)23)34-27-24-11-13-28-25(24)29-17-30-27/h3-11,13,15-17H,12,14H2,1-2H3,(H,31,33)(H,28,29,30).
What are the key properties of N-[3-[2-(dimethylamino)ethyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide?
N-[3-[2-(dimethylamino)ethyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dimethylamino)ethyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide is sourced from PubChem (CID 59813871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).