3-amino-N-[4-amino-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboximidoyl]phenyl]-2-imino-1,6-dimethyl-4H-pyrimidine-5-carboxamide

C25H33N9O2 — CID 153364822

IUPAC3-amino-N-[4-amino-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboximidoyl]phenyl]-2-imino-1,6-dimethyl-4H-pyrimidine-5-carboxamide
SMILES[H]/N=C(\c1ccnc(N2C[C@@H](C)O[C@H](C)C2)c1)c1cc(NC(=O)C2=C(C)N(C)/C(=N\[H])N(N)C2)ccc1N
InChIInChI=1S/C25H33N9O2/c1-14-11-33(12-15(2)36-14)22-9-17(7-8-30-22)23(27)19-10-18(5-6-21(19)26)31-24(35)20-13-34(29)25(28)32(4)16(20)3/h5-10,14-15,27-28H,11-13,26,29H2,1-4H3,(H,31,35)/b27-23+,28-25+/t14-,15-/m1/s1
InChIKeyZXBAMGAUASJNEG-OQOKWKSISA-N
MW491.60 g/mol
LogP1.96
Rot. Bonds5

About 3-amino-N-[4-amino-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboximidoyl]phenyl]-2-imino-1,6-dimethyl-4H-pyrimidine-5-carboxamide

3-amino-N-[4-amino-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboximidoyl]phenyl]-2-imino-1,6-dimethyl-4H-pyrimidine-5-carboxamide (PubChem CID 153364822) has the molecular formula C25H33N9O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 3-amino-N-[4-amino-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboximidoyl]phenyl]-2-imino-1,6-dimethyl-4H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-amino-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboximidoyl]phenyl]-2-imino-1,6-dimethyl-4H-pyrimidine-5-carboxamide
PubChem CID153364822
Molecular FormulaC25H33N9O2
Molecular Weight491.60 g/mol
Exact Mass491.28
IUPAC Name3-amino-N-[4-amino-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboximidoyl]phenyl]-2-imino-1,6-dimethyl-4H-pyrimidine-5-carboxamide
SMILES[H]/N=C(\c1ccnc(N2C[C@@H](C)O[C@H](C)C2)c1)c1cc(NC(=O)C2=C(C)N(C)/C(=N\[H])N(N)C2)ccc1N
InChIInChI=1S/C25H33N9O2/c1-14-11-33(12-15(2)36-14)22-9-17(7-8-30-22)23(27)19-10-18(5-6-21(19)26)31-24(35)20-13-34(29)25(28)32(4)16(20)3/h5-10,14-15,27-28H,11-13,26,29H2,1-4H3,(H,31,35)/b27-23+,28-25+/t14-,15-/m1/s1
InChIKeyZXBAMGAUASJNEG-OQOKWKSISA-N
XLogP1.96
TPSA160.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyridine-4-carboximidoyl]benzene-1,4-diamine
CID 159549771
(4R)-3-diazenyl-N-[3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]-1H-indazol-5-yl]-2-imino-1,4,6-trimethyl-4H-pyrimidine-5-carboxamide
CID 157158676
3,4-diamino-N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-2-methylbenzamide
CID 155134753
4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine
CID 144795347
(4R)-3-amino-2-imino-1,4,6-trimethyl-N-(1-methylisoquinolin-6-yl)-4H-pyrimidine-5-carboxamide
CID 153364723
2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-methylpyrazole-3-carboximidoyl]-4-(2-methoxyethoxy)aniline
CID 144694591
2-[2-(4-methoxypiperidin-1-yl)pyridine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 123591282
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-4-chloro-5-cyanopyridine-2-carboxamide
CID 155481986
2-[2-[(3R)-3-methylpyrrolidin-1-yl]pyridine-4-carboximidoyl]-4-(trifluoromethoxy)aniline
CID 144697617
(3R)-1-[4-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]-2-pyridinyl]pyrrolidin-3-amine
CID 131969524
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-2-methyl-1,3-benzoxazole-6-carboxamide
CID 155135058
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-5-methyl-1H-imidazo[4,5-b]pyridine-6-carboxamide;molecular hydrogen
CID 155698826

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-amino-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboximidoyl]phenyl]-2-imino-1,6-dimethyl-4H-pyrimidine-5-carboxamide?
The IUPAC name of 3-amino-N-[4-amino-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboximidoyl]phenyl]-2-imino-1,6-dimethyl-4H-pyrimidine-5-carboxamide (CID 153364822) is 3-amino-N-[4-amino-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboximidoyl]phenyl]-2-imino-1,6-dimethyl-4H-pyrimidine-5-carboxamide.
What is the SMILES notation for 3-amino-N-[4-amino-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboximidoyl]phenyl]-2-imino-1,6-dimethyl-4H-pyrimidine-5-carboxamide?
The canonical SMILES for 3-amino-N-[4-amino-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboximidoyl]phenyl]-2-imino-1,6-dimethyl-4H-pyrimidine-5-carboxamide is [H]/N=C(\c1ccnc(N2C[C@@H](C)O[C@H](C)C2)c1)c1cc(NC(=O)C2=C(C)N(C)/C(=N\[H])N(N)C2)ccc1N.
What is the InChIKey of 3-amino-N-[4-amino-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboximidoyl]phenyl]-2-imino-1,6-dimethyl-4H-pyrimidine-5-carboxamide?
The InChIKey is ZXBAMGAUASJNEG-OQOKWKSISA-N. The full InChI is InChI=1S/C25H33N9O2/c1-14-11-33(12-15(2)36-14)22-9-17(7-8-30-22)23(27)19-10-18(5-6-21(19)26)31-24(35)20-13-34(29)25(28)32(4)16(20)3/h5-10,14-15,27-28H,11-13,26,29H2,1-4H3,(H,31,35)/b27-23+,28-25+/t14-,15-/m1/s1.
What are the key properties of 3-amino-N-[4-amino-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboximidoyl]phenyl]-2-imino-1,6-dimethyl-4H-pyrimidine-5-carboxamide?
3-amino-N-[4-amino-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboximidoyl]phenyl]-2-imino-1,6-dimethyl-4H-pyrimidine-5-carboxamide has a molecular weight of 491.60 g/mol, XLogP of 1.96, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-amino-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboximidoyl]phenyl]-2-imino-1,6-dimethyl-4H-pyrimidine-5-carboxamide is sourced from PubChem (CID 153364822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).