CID 72548945

C22H21N5O4 — CID 72548945

IUPAC—
SMILESCC1(C)Oc2ccc(NC(=O)c3ccc(C#N)cn3)cc2C2(COC(N)=N2)C12COC2
InChIInChI=1S/C22H21N5O4/c1-20(2)21(10-29-11-21)22(12-30-19(24)27-22)15-7-14(4-6-17(15)31-20)26-18(28)16-5-3-13(8-23)9-25-16/h3-7,9H,10-12H2,1-2H3,(H2,24,27)(H,26,28)
InChIKeyGPWZMCGYHYETLO-UHFFFAOYSA-N
MW419.44 g/mol
LogP1.93
Rot. Bonds2

About CID 72548945

CID 72548945 (PubChem CID 72548945) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol.

Molecular Properties

Compound NameCID 72548945
PubChem CID72548945
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name—
SMILESCC1(C)Oc2ccc(NC(=O)c3ccc(C#N)cn3)cc2C2(COC(N)=N2)C12COC2
InChIInChI=1S/C22H21N5O4/c1-20(2)21(10-29-11-21)22(12-30-19(24)27-22)15-7-14(4-6-17(15)31-20)26-18(28)16-5-3-13(8-23)9-25-16/h3-7,9H,10-12H2,1-2H3,(H2,24,27)(H,26,28)
InChIKeyGPWZMCGYHYETLO-UHFFFAOYSA-N
XLogP1.93
TPSA131.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide
CID 137348437
N-[2-amino-7'-(3,6-dihydro-2H-pyran-5-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-5-chloropyridine-2-carboxamide
CID 127044896
N-[(4R)-5'-amino-6',6'-dimethyl-1',1'-dioxospiro[2,3-dihydrochromene-4,3'-2H-1,4-thiazine]-6-yl]-5-cyanopyridine-2-carboxamide
CID 117960375
N-[(4R)-3'-amino-2'-methyl-1',1'-dioxospiro[2,3-dihydrochromene-4,5'-6H-1,2,4-thiadiazine]-6-yl]-5-cyanopyridine-2-carboxamide
CID 122535397
N-[(4S)-2-amino-2',2'-dimethyldispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-6'-yl]-5-chloropyrid ine-2-carboxamide
CID 72202470
N-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide
CID 78104669
N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-cyanopyridine-2-carboxamide
CID 78104936
N-[2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-cyanopyridine-2-carboxamide
CID 78105200
N-[2-amino-1'-fluoro-3'-(5-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-cyanopyridine-2-carboxamide
CID 78105229
N-[(4'R)-2''-amino-2',2'-dimethyldispiro[cyclopropane-1,3'-chromene-4',4''-[1,3]oxazol]-6'-yl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 86724318
CID 90056497
CID 90056497
CID 90056502
CID 90056502

Frequently Asked Questions

What is the IUPAC name of CID 72548945?
The IUPAC name of CID 72548945 (CID 72548945) is not available.
What is the SMILES notation for CID 72548945?
The canonical SMILES for CID 72548945 is CC1(C)Oc2ccc(NC(=O)c3ccc(C#N)cn3)cc2C2(COC(N)=N2)C12COC2.
What is the InChIKey of CID 72548945?
The InChIKey is GPWZMCGYHYETLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-20(2)21(10-29-11-21)22(12-30-19(24)27-22)15-7-14(4-6-17(15)31-20)26-18(28)16-5-3-13(8-23)9-25-16/h3-7,9H,10-12H2,1-2H3,(H2,24,27)(H,26,28).
What are the key properties of CID 72548945?
CID 72548945 has a molecular weight of 419.44 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72548945 is sourced from PubChem (CID 72548945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).