2-[5-[3-chloro-7-fluoro-4-[[(1S,2R)-2-phenylcyclopropyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol

C25H22ClFN4O — CID 126530654

IUPAC2-[5-[3-chloro-7-fluoro-4-[[(1S,2R)-2-phenylcyclopropyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCC(C)(O)c1ncc(-c2cc3c(N[C@H]4C[C@@H]4c4ccccc4)c(Cl)cnc3cc2F)cn1
InChIInChI=1S/C25H22ClFN4O/c1-25(2,32)24-29-11-15(12-30-24)16-8-18-21(10-20(16)27)28-13-19(26)23(18)31-22-9-17(22)14-6-4-3-5-7-14/h3-8,10-13,17,22,32H,9H2,1-2H3,(H,28,31)/t17-,22+/m1/s1
InChIKeyDRYMGCVXJPQQJC-VGSWGCGISA-N
MW448.93 g/mol
LogP5.68
Rot. Bonds5

About 2-[5-[3-chloro-7-fluoro-4-[[(1S,2R)-2-phenylcyclopropyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[3-chloro-7-fluoro-4-[[(1S,2R)-2-phenylcyclopropyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 126530654) has the molecular formula C25H22ClFN4O and a molecular weight of 448.93 g/mol. Its IUPAC name is 2-[5-[3-chloro-7-fluoro-4-[[(1S,2R)-2-phenylcyclopropyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[3-chloro-7-fluoro-4-[[(1S,2R)-2-phenylcyclopropyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID126530654
Molecular FormulaC25H22ClFN4O
Molecular Weight448.93 g/mol
Exact Mass448.15
IUPAC Name2-[5-[3-chloro-7-fluoro-4-[[(1S,2R)-2-phenylcyclopropyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCC(C)(O)c1ncc(-c2cc3c(N[C@H]4C[C@@H]4c4ccccc4)c(Cl)cnc3cc2F)cn1
InChIInChI=1S/C25H22ClFN4O/c1-25(2,32)24-29-11-15(12-30-24)16-8-18-21(10-20(16)27)28-13-19(26)23(18)31-22-9-17(22)14-6-4-3-5-7-14/h3-8,10-13,17,22,32H,9H2,1-2H3,(H,28,31)/t17-,22+/m1/s1
InChIKeyDRYMGCVXJPQQJC-VGSWGCGISA-N
XLogP5.68
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.93
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-7-fluoro-4-[[(1S,2R)-2-phenylcyclopropyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[3-chloro-7-fluoro-4-[[(1S,2R)-2-phenylcyclopropyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol (CID 126530654) is 2-[5-[3-chloro-7-fluoro-4-[[(1S,2R)-2-phenylcyclopropyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[3-chloro-7-fluoro-4-[[(1S,2R)-2-phenylcyclopropyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[3-chloro-7-fluoro-4-[[(1S,2R)-2-phenylcyclopropyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol is CC(C)(O)c1ncc(-c2cc3c(N[C@H]4C[C@@H]4c4ccccc4)c(Cl)cnc3cc2F)cn1.
What is the InChIKey of 2-[5-[3-chloro-7-fluoro-4-[[(1S,2R)-2-phenylcyclopropyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is DRYMGCVXJPQQJC-VGSWGCGISA-N. The full InChI is InChI=1S/C25H22ClFN4O/c1-25(2,32)24-29-11-15(12-30-24)16-8-18-21(10-20(16)27)28-13-19(26)23(18)31-22-9-17(22)14-6-4-3-5-7-14/h3-8,10-13,17,22,32H,9H2,1-2H3,(H,28,31)/t17-,22+/m1/s1.
What are the key properties of 2-[5-[3-chloro-7-fluoro-4-[[(1S,2R)-2-phenylcyclopropyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
2-[5-[3-chloro-7-fluoro-4-[[(1S,2R)-2-phenylcyclopropyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 448.93 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-chloro-7-fluoro-4-[[(1S,2R)-2-phenylcyclopropyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 126530654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).