[(3S)-3-aminopyrrolidin-1-yl]-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone

C18H20FN7OS — CID 146418430

IUPAC[(3S)-3-aminopyrrolidin-1-yl]-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone
SMILESCc1nc2nc(NC(C)c3cncc(F)c3)nc(C(=O)N3CC[C@H](N)C3)c2s1
InChIInChI=1S/C18H20FN7OS/c1-9(11-5-12(19)7-21-6-11)22-18-24-14(15-16(25-18)23-10(2)28-15)17(27)26-4-3-13(20)8-26/h5-7,9,13H,3-4,8,20H2,1-2H3,(H,22,24,25)/t9?,13-/m0/s1
InChIKeyQPNLQLXUKBNUDI-NCWAPJAISA-N
MW401.47 g/mol
LogP2.28
Rot. Bonds4

About [(3S)-3-aminopyrrolidin-1-yl]-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone

[(3S)-3-aminopyrrolidin-1-yl]-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone (PubChem CID 146418430) has the molecular formula C18H20FN7OS and a molecular weight of 401.47 g/mol. Its IUPAC name is [(3S)-3-aminopyrrolidin-1-yl]-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-aminopyrrolidin-1-yl]-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone
PubChem CID146418430
Molecular FormulaC18H20FN7OS
Molecular Weight401.47 g/mol
Exact Mass401.14
IUPAC Name[(3S)-3-aminopyrrolidin-1-yl]-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone
SMILESCc1nc2nc(NC(C)c3cncc(F)c3)nc(C(=O)N3CC[C@H](N)C3)c2s1
InChIInChI=1S/C18H20FN7OS/c1-9(11-5-12(19)7-21-6-11)22-18-24-14(15-16(25-18)23-10(2)28-15)17(27)26-4-3-13(20)8-26/h5-7,9,13H,3-4,8,20H2,1-2H3,(H,22,24,25)/t9?,13-/m0/s1
InChIKeyQPNLQLXUKBNUDI-NCWAPJAISA-N
XLogP2.28
TPSA109.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone?
The IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone (CID 146418430) is [(3S)-3-aminopyrrolidin-1-yl]-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for [(3S)-3-aminopyrrolidin-1-yl]-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone?
The canonical SMILES for [(3S)-3-aminopyrrolidin-1-yl]-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone is Cc1nc2nc(NC(C)c3cncc(F)c3)nc(C(=O)N3CC[C@H](N)C3)c2s1.
What is the InChIKey of [(3S)-3-aminopyrrolidin-1-yl]-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone?
The InChIKey is QPNLQLXUKBNUDI-NCWAPJAISA-N. The full InChI is InChI=1S/C18H20FN7OS/c1-9(11-5-12(19)7-21-6-11)22-18-24-14(15-16(25-18)23-10(2)28-15)17(27)26-4-3-13(20)8-26/h5-7,9,13H,3-4,8,20H2,1-2H3,(H,22,24,25)/t9?,13-/m0/s1.
What are the key properties of [(3S)-3-aminopyrrolidin-1-yl]-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone?
[(3S)-3-aminopyrrolidin-1-yl]-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone has a molecular weight of 401.47 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-aminopyrrolidin-1-yl]-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 146418430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).