1-[2-fluoro-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea

C24H26FN7O4 — CID 69036147

About 1-[2-fluoro-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea

1-[2-fluoro-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea (PubChem CID 69036147) has the molecular formula C24H26FN7O4 and a molecular weight of 495.52 g/mol. Its IUPAC name is 1-[2-fluoro-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea
• PubChem CID: 69036147
• Molecular Formula: C24H26FN7O4
• Molecular Weight: 495.52 g/mol
• Exact Mass: 495.20
• IUPAC Name: 1-[2-fluoro-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea
• SMILES: CC(C)c1cc(NC(=O)Nc2cc(-c3cc4cnc(N[C@@H](C)CO)nc4n(C)c3=O)ccc2F)on1
• InChI: InChI=1S/C24H26FN7O4/c1-12(2)18-9-20(36-31-18)29-24(35)28-19-8-14(5-6-17(19)25)16-7-15-10-26-23(27-13(3)11-33)30-21(15)32(4)22(16)34/h5-10,12-13,33H,11H2,1-4H3,(H,26,27,30)(H2,28,29,35)/t13-/m0/s1
• InChIKey: ZRBSZQIVEMOCEQ-ZDUSSCGKSA-N
• XLogP: 3.68
• TPSA: 147.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.52
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea?

The IUPAC name of 1-[2-fluoro-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea (CID 69036147) is 1-[2-fluoro-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea.

What is the SMILES notation for 1-[2-fluoro-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea?

The canonical SMILES for 1-[2-fluoro-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea is CC(C)c1cc(NC(=O)Nc2cc(-c3cc4cnc(N[C@@H](C)CO)nc4n(C)c3=O)ccc2F)on1.

What is the InChIKey of 1-[2-fluoro-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea?

The InChIKey is ZRBSZQIVEMOCEQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H26FN7O4/c1-12(2)18-9-20(36-31-18)29-24(35)28-19-8-14(5-6-17(19)25)16-7-15-10-26-23(27-13(3)11-33)30-21(15)32(4)22(16)34/h5-10,12-13,33H,11H2,1-4H3,(H,26,27,30)(H2,28,29,35)/t13-/m0/s1.

What are the key properties of 1-[2-fluoro-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea?

1-[2-fluoro-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea has a molecular weight of 495.52 g/mol, XLogP of 3.68, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea is sourced from PubChem (CID 69036147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).