2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]-4,5-dihydropyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol

C52H54Cl2F2N8O4 — CID 157064458

IUPAC2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]-4,5-dihydropyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(N[C@H](C)c2cc(CO)ccc2F)c1Cl.Cc1nc2ccc(C3C=NC(C(C)(C)O)=NC3)cc2c(N[C@H](C)c2cc(CO)ccc2F)c1Cl
InChIInChI=1S/C26H28ClFN4O2.C26H26ClFN4O2/c2*1-14(19-9-16(13-33)5-7-21(19)28)32-24-20-10-17(6-8-22(20)31-15(2)23(24)27)18-11-29-25(30-12-18)26(3,4)34/h5-11,14,18,33-34H,12-13H2,1-4H3,(H,31,32);5-12,14,33-34H,13H2,1-4H3,(H,31,32)/t14-,18?;14-/m11/s1
InChIKeyABSCVABYACSZGV-WDMCSDLDSA-N
MW963.96 g/mol
LogP11.02
Rot. Bonds12

About 2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]-4,5-dihydropyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]-4,5-dihydropyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 157064458) has the molecular formula C52H54Cl2F2N8O4 and a molecular weight of 963.96 g/mol. Its IUPAC name is 2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]-4,5-dihydropyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]-4,5-dihydropyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID157064458
Molecular FormulaC52H54Cl2F2N8O4
Molecular Weight963.96 g/mol
Exact Mass962.36
IUPAC Name2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]-4,5-dihydropyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(N[C@H](C)c2cc(CO)ccc2F)c1Cl.Cc1nc2ccc(C3C=NC(C(C)(C)O)=NC3)cc2c(N[C@H](C)c2cc(CO)ccc2F)c1Cl
InChIInChI=1S/C26H28ClFN4O2.C26H26ClFN4O2/c2*1-14(19-9-16(13-33)5-7-21(19)28)32-24-20-10-17(6-8-22(20)31-15(2)23(24)27)18-11-29-25(30-12-18)26(3,4)34/h5-11,14,18,33-34H,12-13H2,1-4H3,(H,31,32);5-12,14,33-34H,13H2,1-4H3,(H,31,32)/t14-,18?;14-/m11/s1
InChIKeyABSCVABYACSZGV-WDMCSDLDSA-N
XLogP11.02
TPSA181.26 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500963.96
LogP ≤ 511.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]-4,5-dihydropyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]-4,5-dihydropyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]-4,5-dihydropyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol (CID 157064458) is 2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]-4,5-dihydropyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]-4,5-dihydropyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]-4,5-dihydropyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol is Cc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(N[C@H](C)c2cc(CO)ccc2F)c1Cl.Cc1nc2ccc(C3C=NC(C(C)(C)O)=NC3)cc2c(N[C@H](C)c2cc(CO)ccc2F)c1Cl.
What is the InChIKey of 2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]-4,5-dihydropyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is ABSCVABYACSZGV-WDMCSDLDSA-N. The full InChI is InChI=1S/C26H28ClFN4O2.C26H26ClFN4O2/c2*1-14(19-9-16(13-33)5-7-21(19)28)32-24-20-10-17(6-8-22(20)31-15(2)23(24)27)18-11-29-25(30-12-18)26(3,4)34/h5-11,14,18,33-34H,12-13H2,1-4H3,(H,31,32);5-12,14,33-34H,13H2,1-4H3,(H,31,32)/t14-,18?;14-/m11/s1.
What are the key properties of 2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]-4,5-dihydropyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]-4,5-dihydropyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 963.96 g/mol, XLogP of 11.02, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]-4,5-dihydropyrimidin-2-yl]propan-2-ol;2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(hydroxymethyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 157064458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).