7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3,8-dimethyl-1-propan-2-ylquinolin-4-one

C28H35ClFN5O3 — CID 177132663

About 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3,8-dimethyl-1-propan-2-ylquinolin-4-one

7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3,8-dimethyl-1-propan-2-ylquinolin-4-one (PubChem CID 177132663) has the molecular formula C28H35ClFN5O3 and a molecular weight of 544.07 g/mol. Its IUPAC name is 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3,8-dimethyl-1-propan-2-ylquinolin-4-one.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3,8-dimethyl-1-propan-2-ylquinolin-4-one
• PubChem CID: 177132663
• Molecular Formula: C28H35ClFN5O3
• Molecular Weight: 544.07 g/mol
• Exact Mass: 543.24
• IUPAC Name: 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3,8-dimethyl-1-propan-2-ylquinolin-4-one
• SMILES: Cc1c(CN2CC[C@H](F)C2)n(C(C)C)c2c(C)c(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)ccc2c1=O
• InChI: InChI=1S/C28H35ClFN5O3/c1-15(2)35-23(13-34-9-7-18(30)12-34)17(4)27(37)20-6-5-19(16(3)26(20)35)25-21(29)11-31-28(33-25)32-22-8-10-38-14-24(22)36/h5-6,11,15,18,22,24,36H,7-10,12-14H2,1-4H3,(H,31,32,33)/t18-,22+,24+/m0/s1
• InChIKey: OWRJSNBEIXAWGS-KUWBRRTOSA-N
• XLogP: 4.42
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.07
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3,8-dimethyl-1-propan-2-ylquinolin-4-one?

The IUPAC name of 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3,8-dimethyl-1-propan-2-ylquinolin-4-one (CID 177132663) is 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3,8-dimethyl-1-propan-2-ylquinolin-4-one.

What is the SMILES notation for 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3,8-dimethyl-1-propan-2-ylquinolin-4-one?

The canonical SMILES for 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3,8-dimethyl-1-propan-2-ylquinolin-4-one is Cc1c(CN2CC[C@H](F)C2)n(C(C)C)c2c(C)c(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)ccc2c1=O.

What is the InChIKey of 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3,8-dimethyl-1-propan-2-ylquinolin-4-one?

The InChIKey is OWRJSNBEIXAWGS-KUWBRRTOSA-N. The full InChI is InChI=1S/C28H35ClFN5O3/c1-15(2)35-23(13-34-9-7-18(30)12-34)17(4)27(37)20-6-5-19(16(3)26(20)35)25-21(29)11-31-28(33-25)32-22-8-10-38-14-24(22)36/h5-6,11,15,18,22,24,36H,7-10,12-14H2,1-4H3,(H,31,32,33)/t18-,22+,24+/m0/s1.

What are the key properties of 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3,8-dimethyl-1-propan-2-ylquinolin-4-one?

7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3,8-dimethyl-1-propan-2-ylquinolin-4-one has a molecular weight of 544.07 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3,8-dimethyl-1-propan-2-ylquinolin-4-one is sourced from PubChem (CID 177132663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).