3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-fluoro-5-phenyl-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide

C21H23FN8O — CID 89484715

IUPAC3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-fluoro-5-phenyl-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(-c2ccccc2)cnc1F
InChIInChI=1S/C21H23FN8O/c22-18-16(10-13(11-25-18)12-6-2-1-3-7-12)26-20-17(19(24)31)29-30-21(28-20)27-15-9-5-4-8-14(15)23/h1-3,6-7,10-11,14-15H,4-5,8-9,23H2,(H2,24,31)(H2,26,27,28,30)/t14-,15+/m0/s1
InChIKeyRDNQDRUBAZCZOH-LSDHHAIUSA-N
MW422.47 g/mol
LogP2.60
Rot. Bonds6

About 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-fluoro-5-phenyl-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-fluoro-5-phenyl-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 89484715) has the molecular formula C21H23FN8O and a molecular weight of 422.47 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-fluoro-5-phenyl-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-fluoro-5-phenyl-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID89484715
Molecular FormulaC21H23FN8O
Molecular Weight422.47 g/mol
Exact Mass422.20
IUPAC Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-fluoro-5-phenyl-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(-c2ccccc2)cnc1F
InChIInChI=1S/C21H23FN8O/c22-18-16(10-13(11-25-18)12-6-2-1-3-7-12)26-20-17(19(24)31)29-30-21(28-20)27-15-9-5-4-8-14(15)23/h1-3,6-7,10-11,14-15H,4-5,8-9,23H2,(H2,24,31)(H2,26,27,28,30)/t14-,15+/m0/s1
InChIKeyRDNQDRUBAZCZOH-LSDHHAIUSA-N
XLogP2.60
TPSA144.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-fluoro-5-phenyl-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-fluoro-5-phenyl-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide (CID 89484715) is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-fluoro-5-phenyl-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-fluoro-5-phenyl-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-fluoro-5-phenyl-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide is NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(-c2ccccc2)cnc1F.
What is the InChIKey of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-fluoro-5-phenyl-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is RDNQDRUBAZCZOH-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H23FN8O/c22-18-16(10-13(11-25-18)12-6-2-1-3-7-12)26-20-17(19(24)31)29-30-21(28-20)27-15-9-5-4-8-14(15)23/h1-3,6-7,10-11,14-15H,4-5,8-9,23H2,(H2,24,31)(H2,26,27,28,30)/t14-,15+/m0/s1.
What are the key properties of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-fluoro-5-phenyl-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide?
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-fluoro-5-phenyl-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 422.47 g/mol, XLogP of 2.60, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-fluoro-5-phenyl-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 89484715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).