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

C22H27F3N8OS — CID 59507912

IUPACN-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(diethylaminomethyl)-1,3-thiazol-2-amine
SMILESCCN(CC)Cc1cnc(Nc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)s1
InChIInChI=1S/C22H27F3N8OS/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/h9-12H,3-8,13H2,1-2H3,(H2,26,27)(H,28,29,30,31)
InChIKeyPLVUFUDHSFMSTP-UHFFFAOYSA-N
MW508.57 g/mol
LogP4.02
Rot. Bonds8

About N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-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 (PubChem CID 59507912) has the molecular formula C22H27F3N8OS and a molecular weight of 508.57 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.

Molecular Properties

Compound NameN-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(diethylaminomethyl)-1,3-thiazol-2-amine
PubChem CID59507912
Molecular FormulaC22H27F3N8OS
Molecular Weight508.57 g/mol
Exact Mass508.20
IUPAC NameN-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(diethylaminomethyl)-1,3-thiazol-2-amine
SMILESCCN(CC)Cc1cnc(Nc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)s1
InChIInChI=1S/C22H27F3N8OS/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/h9-12H,3-8,13H2,1-2H3,(H2,26,27)(H,28,29,30,31)
InChIKeyPLVUFUDHSFMSTP-UHFFFAOYSA-N
XLogP4.02
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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?
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 (CID 59507912) is N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-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?
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 is 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?
The InChIKey is PLVUFUDHSFMSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N8OS/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/h9-12H,3-8,13H2,1-2H3,(H2,26,27)(H,28,29,30,31).
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?
N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(diethylaminomethyl)-1,3-thiazol-2-amine has a molecular weight of 508.57 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 59507912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).