2-amino-6-(2,5-dimethylfuran-3-yl)-4-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]pyridine-3-carbonitrile;formic acid

C22H24N6O4 — CID 171338719

IUPAC2-amino-6-(2,5-dimethylfuran-3-yl)-4-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]pyridine-3-carbonitrile;formic acid
SMILESCc1cc(-c2cc(-c3cnc(NCC4CCCO4)nc3)c(C#N)c(N)n2)c(C)o1.O=CO
InChIInChI=1S/C21H22N6O2.CH2O2/c1-12-6-16(13(2)29-12)19-7-17(18(8-22)20(23)27-19)14-9-24-21(25-10-14)26-11-15-4-3-5-28-15;2-1-3/h6-7,9-10,15H,3-5,11H2,1-2H3,(H2,23,27)(H,24,25,26);1H,(H,2,3)
InChIKeyPMMLUPOIYHQHQC-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.16
Rot. Bonds5

About 2-amino-6-(2,5-dimethylfuran-3-yl)-4-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]pyridine-3-carbonitrile;formic acid

2-amino-6-(2,5-dimethylfuran-3-yl)-4-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]pyridine-3-carbonitrile;formic acid (PubChem CID 171338719) has the molecular formula C22H24N6O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is 2-amino-6-(2,5-dimethylfuran-3-yl)-4-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]pyridine-3-carbonitrile;formic acid.

Molecular Properties

Compound Name2-amino-6-(2,5-dimethylfuran-3-yl)-4-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]pyridine-3-carbonitrile;formic acid
PubChem CID171338719
Molecular FormulaC22H24N6O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Name2-amino-6-(2,5-dimethylfuran-3-yl)-4-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]pyridine-3-carbonitrile;formic acid
SMILESCc1cc(-c2cc(-c3cnc(NCC4CCCO4)nc3)c(C#N)c(N)n2)c(C)o1.O=CO
InChIInChI=1S/C21H22N6O2.CH2O2/c1-12-6-16(13(2)29-12)19-7-17(18(8-22)20(23)27-19)14-9-24-21(25-10-14)26-11-15-4-3-5-28-15;2-1-3/h6-7,9-10,15H,3-5,11H2,1-2H3,(H2,23,27)(H,24,25,26);1H,(H,2,3)
InChIKeyPMMLUPOIYHQHQC-UHFFFAOYSA-N
XLogP3.16
TPSA160.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-[2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-5-yl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 98268543
5-(6,7-dimethoxy-4-methylquinolin-2-yl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
CID 169416582
2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]-N-(oxolan-2-ylmethyl)acetamide
CID 168587281
N-(oxolan-2-ylmethyl)-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109252326
5-[1-[(1-ethylimidazol-4-yl)methyl]imidazol-2-yl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine;formic acid
CID 155939309
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41481386
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2,5-dimethylfuran-3-carboxylate
CID 2380061
2-(oxolan-2-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 118389307
4-(4-methoxyphenyl)-2-[[(2S)-oxolan-2-yl]methylamino]pyrimidine-5-carboxylic acid
CID 99738834
3-methyl-2-N-(oxolan-2-ylmethyl)pyridine-2,5-diamine
CID 62476856
5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
CID 61145596
N-(4-chloro-2-methylphenyl)-2-(oxolan-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109252602

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2,5-dimethylfuran-3-yl)-4-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]pyridine-3-carbonitrile;formic acid?
The IUPAC name of 2-amino-6-(2,5-dimethylfuran-3-yl)-4-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]pyridine-3-carbonitrile;formic acid (CID 171338719) is 2-amino-6-(2,5-dimethylfuran-3-yl)-4-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]pyridine-3-carbonitrile;formic acid.
What is the SMILES notation for 2-amino-6-(2,5-dimethylfuran-3-yl)-4-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]pyridine-3-carbonitrile;formic acid?
The canonical SMILES for 2-amino-6-(2,5-dimethylfuran-3-yl)-4-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]pyridine-3-carbonitrile;formic acid is Cc1cc(-c2cc(-c3cnc(NCC4CCCO4)nc3)c(C#N)c(N)n2)c(C)o1.O=CO.
What is the InChIKey of 2-amino-6-(2,5-dimethylfuran-3-yl)-4-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]pyridine-3-carbonitrile;formic acid?
The InChIKey is PMMLUPOIYHQHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2.CH2O2/c1-12-6-16(13(2)29-12)19-7-17(18(8-22)20(23)27-19)14-9-24-21(25-10-14)26-11-15-4-3-5-28-15;2-1-3/h6-7,9-10,15H,3-5,11H2,1-2H3,(H2,23,27)(H,24,25,26);1H,(H,2,3).
What are the key properties of 2-amino-6-(2,5-dimethylfuran-3-yl)-4-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]pyridine-3-carbonitrile;formic acid?
2-amino-6-(2,5-dimethylfuran-3-yl)-4-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]pyridine-3-carbonitrile;formic acid has a molecular weight of 436.47 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2,5-dimethylfuran-3-yl)-4-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]pyridine-3-carbonitrile;formic acid is sourced from PubChem (CID 171338719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).