N-[4-[2-(difluoromethyl)indazol-5-yl]-2-pyridinyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-amine

C23H23F2N7O — CID 178129764

IUPACN-[4-[2-(difluoromethyl)indazol-5-yl]-2-pyridinyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-amine
SMILESC[C@@H]1CN(c2nccc(Nc3cc(-c4ccc5nn(C(F)F)cc5c4)ccn3)n2)C[C@H](C)O1
InChIInChI=1S/C23H23F2N7O/c1-14-11-31(12-15(2)33-14)23-27-8-6-20(29-23)28-21-10-17(5-7-26-21)16-3-4-19-18(9-16)13-32(30-19)22(24)25/h3-10,13-15,22H,11-12H2,1-2H3,(H,26,27,28,29)/t14-,15+
InChIKeyVYGITALECZJXKV-GASCZTMLSA-N
MW451.48 g/mol
LogP4.64
Rot. Bonds5

About N-[4-[2-(difluoromethyl)indazol-5-yl]-2-pyridinyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-amine

N-[4-[2-(difluoromethyl)indazol-5-yl]-2-pyridinyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-amine (PubChem CID 178129764) has the molecular formula C23H23F2N7O and a molecular weight of 451.48 g/mol. Its IUPAC name is N-[4-[2-(difluoromethyl)indazol-5-yl]-2-pyridinyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-[2-(difluoromethyl)indazol-5-yl]-2-pyridinyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-amine
PubChem CID178129764
Molecular FormulaC23H23F2N7O
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC NameN-[4-[2-(difluoromethyl)indazol-5-yl]-2-pyridinyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-amine
SMILESC[C@@H]1CN(c2nccc(Nc3cc(-c4ccc5nn(C(F)F)cc5c4)ccn3)n2)C[C@H](C)O1
InChIInChI=1S/C23H23F2N7O/c1-14-11-31(12-15(2)33-14)23-27-8-6-20(29-23)28-21-10-17(5-7-26-21)16-3-4-19-18(9-16)13-32(30-19)22(24)25/h3-10,13-15,22H,11-12H2,1-2H3,(H,26,27,28,29)/t14-,15+
InChIKeyVYGITALECZJXKV-GASCZTMLSA-N
XLogP4.64
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(difluoromethyl)indazol-5-yl]-2-pyridinyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-amine?
The IUPAC name of N-[4-[2-(difluoromethyl)indazol-5-yl]-2-pyridinyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-amine (CID 178129764) is N-[4-[2-(difluoromethyl)indazol-5-yl]-2-pyridinyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-amine.
What is the SMILES notation for N-[4-[2-(difluoromethyl)indazol-5-yl]-2-pyridinyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-amine?
The canonical SMILES for N-[4-[2-(difluoromethyl)indazol-5-yl]-2-pyridinyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-amine is C[C@@H]1CN(c2nccc(Nc3cc(-c4ccc5nn(C(F)F)cc5c4)ccn3)n2)C[C@H](C)O1.
What is the InChIKey of N-[4-[2-(difluoromethyl)indazol-5-yl]-2-pyridinyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-amine?
The InChIKey is VYGITALECZJXKV-GASCZTMLSA-N. The full InChI is InChI=1S/C23H23F2N7O/c1-14-11-31(12-15(2)33-14)23-27-8-6-20(29-23)28-21-10-17(5-7-26-21)16-3-4-19-18(9-16)13-32(30-19)22(24)25/h3-10,13-15,22H,11-12H2,1-2H3,(H,26,27,28,29)/t14-,15+.
What are the key properties of N-[4-[2-(difluoromethyl)indazol-5-yl]-2-pyridinyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-amine?
N-[4-[2-(difluoromethyl)indazol-5-yl]-2-pyridinyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-amine has a molecular weight of 451.48 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(difluoromethyl)indazol-5-yl]-2-pyridinyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 178129764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).