2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

C18H21N9O2 — CID 44519183

IUPAC2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCOC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIInChI=1S/C18H21N9O2/c19-14-10-29-7-4-15(14)25-18-21-9-13(16(20)28)17(26-18)24-11-2-1-3-12(8-11)27-22-5-6-23-27/h1-3,5-6,8-9,14-15H,4,7,10,19H2,(H2,20,28)(H2,21,24,25,26)/t14-,15+/m0/s1
InChIKeyBOEAQAUEERNOFY-LSDHHAIUSA-N
MW395.43 g/mol
LogP0.43
Rot. Bonds6

About 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 44519183) has the molecular formula C18H21N9O2 and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
PubChem CID44519183
Molecular FormulaC18H21N9O2
Molecular Weight395.43 g/mol
Exact Mass395.18
IUPAC Name2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCOC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIInChI=1S/C18H21N9O2/c19-14-10-29-7-4-15(14)25-18-21-9-13(16(20)28)17(26-18)24-11-2-1-3-12(8-11)27-22-5-6-23-27/h1-3,5-6,8-9,14-15H,4,7,10,19H2,(H2,20,28)(H2,21,24,25,26)/t14-,15+/m0/s1
InChIKeyBOEAQAUEERNOFY-LSDHHAIUSA-N
XLogP0.43
TPSA158.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

P505-15
CID 44462758
2-{[(3r,4r)-3-Aminotetrahydro-2h-Pyran-4-Yl]amino}-4-[(4-Methylphenyl)amino]pyrimidine-5-Carboxamide
CID 46865656
N-[3-[[[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475618
Gsk143
CID 124037380
2-[[(2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 70952829
2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 56669642
2-[[(3S,4S)-4-aminooxan-3-yl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 56679796
6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide
CID 67775149
N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 86302767
N-(2-fluoro-4-morpholin-4-ylphenyl)-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166626196
N-(4-morpholin-4-ylphenyl)-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166635190
3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(1-cyclopropylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide
CID 89484701

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (CID 44519183) is 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N[C@@H]2CCOC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1.
What is the InChIKey of 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is BOEAQAUEERNOFY-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H21N9O2/c19-14-10-29-7-4-15(14)25-18-21-9-13(16(20)28)17(26-18)24-11-2-1-3-12(8-11)27-22-5-6-23-27/h1-3,5-6,8-9,14-15H,4,7,10,19H2,(H2,20,28)(H2,21,24,25,26)/t14-,15+/m0/s1.
What are the key properties of 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 395.43 g/mol, XLogP of 0.43, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 44519183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).