2-fluoro-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide

C31H30FN5O2 — CID 59420968

IUPAC2-fluoro-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
SMILESCOC[C@@H](NC(=O)c1ccc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1F)C(C)C
InChIInChI=1S/C31H30FN5O2/c1-19(2)27(18-39-3)36-29(38)24-8-6-20(14-25(24)32)22-15-34-30-35-16-28(37(30)17-22)31(10-11-31)23-7-9-26-21(13-23)5-4-12-33-26/h4-9,12-17,19,27H,10-11,18H2,1-3H3,(H,36,38)/t27-/m1/s1
InChIKeyMXMUCDQKVZVANI-HHHXNRCGSA-N
MW523.61 g/mol
LogP5.56
Rot. Bonds8

About 2-fluoro-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide

2-fluoro-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide (PubChem CID 59420968) has the molecular formula C31H30FN5O2 and a molecular weight of 523.61 g/mol. Its IUPAC name is 2-fluoro-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
PubChem CID59420968
Molecular FormulaC31H30FN5O2
Molecular Weight523.61 g/mol
Exact Mass523.24
IUPAC Name2-fluoro-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
SMILESCOC[C@@H](NC(=O)c1ccc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1F)C(C)C
InChIInChI=1S/C31H30FN5O2/c1-19(2)27(18-39-3)36-29(38)24-8-6-20(14-25(24)32)22-15-34-30-35-16-28(37(30)17-22)31(10-11-31)23-7-9-26-21(13-23)5-4-12-33-26/h4-9,12-17,19,27H,10-11,18H2,1-3H3,(H,36,38)/t27-/m1/s1
InChIKeyMXMUCDQKVZVANI-HHHXNRCGSA-N
XLogP5.56
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide?
The IUPAC name of 2-fluoro-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide (CID 59420968) is 2-fluoro-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide is COC[C@@H](NC(=O)c1ccc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1F)C(C)C.
What is the InChIKey of 2-fluoro-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide?
The InChIKey is MXMUCDQKVZVANI-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H30FN5O2/c1-19(2)27(18-39-3)36-29(38)24-8-6-20(14-25(24)32)22-15-34-30-35-16-28(37(30)17-22)31(10-11-31)23-7-9-26-21(13-23)5-4-12-33-26/h4-9,12-17,19,27H,10-11,18H2,1-3H3,(H,36,38)/t27-/m1/s1.
What are the key properties of 2-fluoro-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide?
2-fluoro-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide has a molecular weight of 523.61 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 59420968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).