[4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone

C26H29F3N8O4S — CID 132597756

IUPAC[4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2ccc(Nc3nc(-c4cnc(N)cc4C(F)(F)F)cc(N4CCOCC4)n3)cc2)CC1
InChIInChI=1S/C26H29F3N8O4S/c1-42(39,40)37-8-6-36(7-9-37)24(38)17-2-4-18(5-3-17)32-25-33-21(15-23(34-25)35-10-12-41-13-11-35)19-16-31-22(30)14-20(19)26(27,28)29/h2-5,14-16H,6-13H2,1H3,(H2,30,31)(H,32,33,34)
InChIKeyMUTFYPSFGCHZFO-UHFFFAOYSA-N
MW606.63 g/mol
LogP2.44
Rot. Bonds6

About [4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone

[4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 132597756) has the molecular formula C26H29F3N8O4S and a molecular weight of 606.63 g/mol. Its IUPAC name is [4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID132597756
Molecular FormulaC26H29F3N8O4S
Molecular Weight606.63 g/mol
Exact Mass606.20
IUPAC Name[4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2ccc(Nc3nc(-c4cnc(N)cc4C(F)(F)F)cc(N4CCOCC4)n3)cc2)CC1
InChIInChI=1S/C26H29F3N8O4S/c1-42(39,40)37-8-6-36(7-9-37)24(38)17-2-4-18(5-3-17)32-25-33-21(15-23(34-25)35-10-12-41-13-11-35)19-16-31-22(30)14-20(19)26(27,28)29/h2-5,14-16H,6-13H2,1H3,(H2,30,31)(H,32,33,34)
InChIKeyMUTFYPSFGCHZFO-UHFFFAOYSA-N
XLogP2.44
TPSA146.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.63
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 132597756) is [4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)c2ccc(Nc3nc(-c4cnc(N)cc4C(F)(F)F)cc(N4CCOCC4)n3)cc2)CC1.
What is the InChIKey of [4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is MUTFYPSFGCHZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N8O4S/c1-42(39,40)37-8-6-36(7-9-37)24(38)17-2-4-18(5-3-17)32-25-33-21(15-23(34-25)35-10-12-41-13-11-35)19-16-31-22(30)14-20(19)26(27,28)29/h2-5,14-16H,6-13H2,1H3,(H2,30,31)(H,32,33,34).
What are the key properties of [4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 606.63 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 132597756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).