(2S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-phenylpropan-1-one

C28H31F2N9O2 — CID 71526878

IUPAC(2S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIInChI=1S/C28H31F2N9O2/c29-23(30)24-32-21-8-4-5-9-22(21)39(24)28-34-26(33-27(35-28)38-14-16-41-17-15-38)37-12-10-36(11-13-37)25(40)20(31)18-19-6-2-1-3-7-19/h1-9,20,23H,10-18,31H2/t20-/m0/s1
InChIKeyVOPWCDJBVPMVLJ-FQEVSTJZSA-N
MW563.61 g/mol
LogP2.20
Rot. Bonds7

About (2S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-phenylpropan-1-one

(2S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 71526878) has the molecular formula C28H31F2N9O2 and a molecular weight of 563.61 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID71526878
Molecular FormulaC28H31F2N9O2
Molecular Weight563.61 g/mol
Exact Mass563.26
IUPAC Name(2S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIInChI=1S/C28H31F2N9O2/c29-23(30)24-32-21-8-4-5-9-22(21)39(24)28-34-26(33-27(35-28)38-14-16-41-17-15-38)37-12-10-36(11-13-37)25(40)20(31)18-19-6-2-1-3-7-19/h1-9,20,23H,10-18,31H2/t20-/m0/s1
InChIKeyVOPWCDJBVPMVLJ-FQEVSTJZSA-N
XLogP2.20
TPSA118.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.61
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-phenylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-phenylpropan-1-one (CID 71526878) is (2S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-phenylpropan-1-one is N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is VOPWCDJBVPMVLJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H31F2N9O2/c29-23(30)24-32-21-8-4-5-9-22(21)39(24)28-34-26(33-27(35-28)38-14-16-41-17-15-38)37-12-10-36(11-13-37)25(40)20(31)18-19-6-2-1-3-7-19/h1-9,20,23H,10-18,31H2/t20-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-phenylpropan-1-one?
(2S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 563.61 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 71526878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).