N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(diethylaminomethyl)-1,3-thiazol-2-amine;5-(diethylaminomethyl)-1,3-thiazol-2-amine

C30H42F3N11OS2 — CID 159533354

IUPACN-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(diethylaminomethyl)-1,3-thiazol-2-amine;5-(diethylaminomethyl)-1,3-thiazol-2-amine
SMILESCCN(CC)Cc1cnc(N)s1.CCN(CC)Cc1cnc(Nc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)s1
InChIInChI=1S/C22H27F3N8OS.C8H15N3S/c1-3-32(4-2)13-14-11-28-21(35-14)31-19-10-17(29-20(30-19)33-5-7-34-8-6-33)15-12-27-18(26)9-16(15)22(23,24)25;1-3-11(4-2)6-7-5-10-8(9)12-7/h9-12H,3-8,13H2,1-2H3,(H2,26,27)(H,28,29,30,31);5H,3-4,6H2,1-2H3,(H2,9,10)
InChIKeyMDGYKKGZBKERPE-UHFFFAOYSA-N
MW693.87 g/mol
LogP5.59
Rot. Bonds12

About N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(diethylaminomethyl)-1,3-thiazol-2-amine;5-(diethylaminomethyl)-1,3-thiazol-2-amine

N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(diethylaminomethyl)-1,3-thiazol-2-amine;5-(diethylaminomethyl)-1,3-thiazol-2-amine (PubChem CID 159533354) has the molecular formula C30H42F3N11OS2 and a molecular weight of 693.87 g/mol. Its IUPAC name is N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(diethylaminomethyl)-1,3-thiazol-2-amine;5-(diethylaminomethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(diethylaminomethyl)-1,3-thiazol-2-amine;5-(diethylaminomethyl)-1,3-thiazol-2-amine
PubChem CID159533354
Molecular FormulaC30H42F3N11OS2
Molecular Weight693.87 g/mol
Exact Mass693.30
IUPAC NameN-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(diethylaminomethyl)-1,3-thiazol-2-amine;5-(diethylaminomethyl)-1,3-thiazol-2-amine
SMILESCCN(CC)Cc1cnc(N)s1.CCN(CC)Cc1cnc(Nc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)s1
InChIInChI=1S/C22H27F3N8OS.C8H15N3S/c1-3-32(4-2)13-14-11-28-21(35-14)31-19-10-17(29-20(30-19)33-5-7-34-8-6-33)15-12-27-18(26)9-16(15)22(23,24)25;1-3-11(4-2)6-7-5-10-8(9)12-7/h9-12H,3-8,13H2,1-2H3,(H2,26,27)(H,28,29,30,31);5H,3-4,6H2,1-2H3,(H2,9,10)
InChIKeyMDGYKKGZBKERPE-UHFFFAOYSA-N
XLogP5.59
TPSA147.47 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.87
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(diethylaminomethyl)-1,3-thiazol-2-amine;5-(diethylaminomethyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(diethylaminomethyl)-1,3-thiazol-2-amine;5-(diethylaminomethyl)-1,3-thiazol-2-amine (CID 159533354) is N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(diethylaminomethyl)-1,3-thiazol-2-amine;5-(diethylaminomethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(diethylaminomethyl)-1,3-thiazol-2-amine;5-(diethylaminomethyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(diethylaminomethyl)-1,3-thiazol-2-amine;5-(diethylaminomethyl)-1,3-thiazol-2-amine is CCN(CC)Cc1cnc(N)s1.CCN(CC)Cc1cnc(Nc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)s1.
What is the InChIKey of N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(diethylaminomethyl)-1,3-thiazol-2-amine;5-(diethylaminomethyl)-1,3-thiazol-2-amine?
The InChIKey is MDGYKKGZBKERPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N8OS.C8H15N3S/c1-3-32(4-2)13-14-11-28-21(35-14)31-19-10-17(29-20(30-19)33-5-7-34-8-6-33)15-12-27-18(26)9-16(15)22(23,24)25;1-3-11(4-2)6-7-5-10-8(9)12-7/h9-12H,3-8,13H2,1-2H3,(H2,26,27)(H,28,29,30,31);5H,3-4,6H2,1-2H3,(H2,9,10).
What are the key properties of N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(diethylaminomethyl)-1,3-thiazol-2-amine;5-(diethylaminomethyl)-1,3-thiazol-2-amine?
N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(diethylaminomethyl)-1,3-thiazol-2-amine;5-(diethylaminomethyl)-1,3-thiazol-2-amine has a molecular weight of 693.87 g/mol, XLogP of 5.59, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(diethylaminomethyl)-1,3-thiazol-2-amine;5-(diethylaminomethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 159533354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).