2-[[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]pyrimidin-2-yl]amino]propanamide

C23H20ClFN6O — CID 145244634

IUPAC2-[[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]pyrimidin-2-yl]amino]propanamide
SMILESCC(Nc1ncc(-c2ccc3ncc(Cl)c(NCc4ccccc4F)c3c2)cn1)C(N)=O
InChIInChI=1S/C23H20ClFN6O/c1-13(22(26)32)31-23-29-10-16(11-30-23)14-6-7-20-17(8-14)21(18(24)12-27-20)28-9-15-4-2-3-5-19(15)25/h2-8,10-13H,9H2,1H3,(H2,26,32)(H,27,28)(H,29,30,31)
InChIKeyAXZDNOBAXVJLIG-UHFFFAOYSA-N
MW450.91 g/mol
LogP4.38
Rot. Bonds7

About 2-[[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]pyrimidin-2-yl]amino]propanamide

2-[[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]pyrimidin-2-yl]amino]propanamide (PubChem CID 145244634) has the molecular formula C23H20ClFN6O and a molecular weight of 450.91 g/mol. Its IUPAC name is 2-[[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]pyrimidin-2-yl]amino]propanamide.

Molecular Properties

Compound Name2-[[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]pyrimidin-2-yl]amino]propanamide
PubChem CID145244634
Molecular FormulaC23H20ClFN6O
Molecular Weight450.91 g/mol
Exact Mass450.14
IUPAC Name2-[[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]pyrimidin-2-yl]amino]propanamide
SMILESCC(Nc1ncc(-c2ccc3ncc(Cl)c(NCc4ccccc4F)c3c2)cn1)C(N)=O
InChIInChI=1S/C23H20ClFN6O/c1-13(22(26)32)31-23-29-10-16(11-30-23)14-6-7-20-17(8-14)21(18(24)12-27-20)28-9-15-4-2-3-5-19(15)25/h2-8,10-13H,9H2,1H3,(H2,26,32)(H,27,28)(H,29,30,31)
InChIKeyAXZDNOBAXVJLIG-UHFFFAOYSA-N
XLogP4.38
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.91
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]pyrimidin-2-yl]amino]propanamide?
The IUPAC name of 2-[[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]pyrimidin-2-yl]amino]propanamide (CID 145244634) is 2-[[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]pyrimidin-2-yl]amino]propanamide.
What is the SMILES notation for 2-[[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]pyrimidin-2-yl]amino]propanamide?
The canonical SMILES for 2-[[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]pyrimidin-2-yl]amino]propanamide is CC(Nc1ncc(-c2ccc3ncc(Cl)c(NCc4ccccc4F)c3c2)cn1)C(N)=O.
What is the InChIKey of 2-[[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]pyrimidin-2-yl]amino]propanamide?
The InChIKey is AXZDNOBAXVJLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN6O/c1-13(22(26)32)31-23-29-10-16(11-30-23)14-6-7-20-17(8-14)21(18(24)12-27-20)28-9-15-4-2-3-5-19(15)25/h2-8,10-13H,9H2,1H3,(H2,26,32)(H,27,28)(H,29,30,31).
What are the key properties of 2-[[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]pyrimidin-2-yl]amino]propanamide?
2-[[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]pyrimidin-2-yl]amino]propanamide has a molecular weight of 450.91 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]pyrimidin-2-yl]amino]propanamide is sourced from PubChem (CID 145244634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).