5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1,3-thiazol-2-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine

C18H20F2N8OS — CID 25052652

IUPAC5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1,3-thiazol-2-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
SMILESCc1cnc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2F)s1
InChIInChI=1S/C18H20F2N8OS/c1-10-7-23-18(30-10)26-15-13(20)16(28-3-5-29-6-4-28)27-17(25-15)24-11(2)14-21-8-12(19)9-22-14/h7-9,11H,3-6H2,1-2H3,(H2,23,24,25,26,27)/t11-/m0/s1
InChIKeyNOLJFJNOWXBGKG-NSHDSACASA-N
MW434.48 g/mol
LogP3.06
Rot. Bonds6

About 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1,3-thiazol-2-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine

5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1,3-thiazol-2-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine (PubChem CID 25052652) has the molecular formula C18H20F2N8OS and a molecular weight of 434.48 g/mol. Its IUPAC name is 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1,3-thiazol-2-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1,3-thiazol-2-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
PubChem CID25052652
Molecular FormulaC18H20F2N8OS
Molecular Weight434.48 g/mol
Exact Mass434.14
IUPAC Name5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1,3-thiazol-2-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
SMILESCc1cnc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2F)s1
InChIInChI=1S/C18H20F2N8OS/c1-10-7-23-18(30-10)26-15-13(20)16(28-3-5-29-6-4-28)27-17(25-15)24-11(2)14-21-8-12(19)9-22-14/h7-9,11H,3-6H2,1-2H3,(H2,23,24,25,26,27)/t11-/m0/s1
InChIKeyNOLJFJNOWXBGKG-NSHDSACASA-N
XLogP3.06
TPSA100.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1,3-thiazol-2-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1,3-thiazol-2-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine (CID 25052652) is 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1,3-thiazol-2-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1,3-thiazol-2-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1,3-thiazol-2-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine is Cc1cnc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2F)s1.
What is the InChIKey of 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1,3-thiazol-2-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
The InChIKey is NOLJFJNOWXBGKG-NSHDSACASA-N. The full InChI is InChI=1S/C18H20F2N8OS/c1-10-7-23-18(30-10)26-15-13(20)16(28-3-5-29-6-4-28)27-17(25-15)24-11(2)14-21-8-12(19)9-22-14/h7-9,11H,3-6H2,1-2H3,(H2,23,24,25,26,27)/t11-/m0/s1.
What are the key properties of 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1,3-thiazol-2-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1,3-thiazol-2-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine has a molecular weight of 434.48 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1,3-thiazol-2-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 25052652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).