(3S,4R)-4-[[5-fluoro-4-[8-fluoro-4-(2-hydroxypropan-2-yl)-2-methylquinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol

C22H24F2N4O3 — CID 171486515

IUPAC(3S,4R)-4-[[5-fluoro-4-[8-fluoro-4-(2-hydroxypropan-2-yl)-2-methylquinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol
SMILESCc1cc(C(C)(C)O)c2cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)cc(F)c2n1
InChIInChI=1S/C22H24F2N4O3/c1-11-6-14(22(2,3)30)13-7-12(8-15(23)20(13)26-11)19-16(24)9-25-21(28-19)27-17-4-5-31-10-18(17)29/h6-9,17-18,29-30H,4-5,10H2,1-3H3,(H,25,27,28)/t17-,18-/m1/s1
InChIKeyLEXVIPRQWFANKB-QZTJIDSGSA-N
MW430.46 g/mol
LogP3.07
Rot. Bonds4

About (3S,4R)-4-[[5-fluoro-4-[8-fluoro-4-(2-hydroxypropan-2-yl)-2-methylquinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol

(3S,4R)-4-[[5-fluoro-4-[8-fluoro-4-(2-hydroxypropan-2-yl)-2-methylquinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol (PubChem CID 171486515) has the molecular formula C22H24F2N4O3 and a molecular weight of 430.46 g/mol. Its IUPAC name is (3S,4R)-4-[[5-fluoro-4-[8-fluoro-4-(2-hydroxypropan-2-yl)-2-methylquinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[5-fluoro-4-[8-fluoro-4-(2-hydroxypropan-2-yl)-2-methylquinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol
PubChem CID171486515
Molecular FormulaC22H24F2N4O3
Molecular Weight430.46 g/mol
Exact Mass430.18
IUPAC Name(3S,4R)-4-[[5-fluoro-4-[8-fluoro-4-(2-hydroxypropan-2-yl)-2-methylquinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol
SMILESCc1cc(C(C)(C)O)c2cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)cc(F)c2n1
InChIInChI=1S/C22H24F2N4O3/c1-11-6-14(22(2,3)30)13-7-12(8-15(23)20(13)26-11)19-16(24)9-25-21(28-19)27-17-4-5-31-10-18(17)29/h6-9,17-18,29-30H,4-5,10H2,1-3H3,(H,25,27,28)/t17-,18-/m1/s1
InChIKeyLEXVIPRQWFANKB-QZTJIDSGSA-N
XLogP3.07
TPSA100.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[5-fluoro-4-[8-fluoro-4-(2-hydroxypropan-2-yl)-2-methylquinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol?
The IUPAC name of (3S,4R)-4-[[5-fluoro-4-[8-fluoro-4-(2-hydroxypropan-2-yl)-2-methylquinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol (CID 171486515) is (3S,4R)-4-[[5-fluoro-4-[8-fluoro-4-(2-hydroxypropan-2-yl)-2-methylquinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol.
What is the SMILES notation for (3S,4R)-4-[[5-fluoro-4-[8-fluoro-4-(2-hydroxypropan-2-yl)-2-methylquinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol?
The canonical SMILES for (3S,4R)-4-[[5-fluoro-4-[8-fluoro-4-(2-hydroxypropan-2-yl)-2-methylquinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol is Cc1cc(C(C)(C)O)c2cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)cc(F)c2n1.
What is the InChIKey of (3S,4R)-4-[[5-fluoro-4-[8-fluoro-4-(2-hydroxypropan-2-yl)-2-methylquinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol?
The InChIKey is LEXVIPRQWFANKB-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H24F2N4O3/c1-11-6-14(22(2,3)30)13-7-12(8-15(23)20(13)26-11)19-16(24)9-25-21(28-19)27-17-4-5-31-10-18(17)29/h6-9,17-18,29-30H,4-5,10H2,1-3H3,(H,25,27,28)/t17-,18-/m1/s1.
What are the key properties of (3S,4R)-4-[[5-fluoro-4-[8-fluoro-4-(2-hydroxypropan-2-yl)-2-methylquinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol?
(3S,4R)-4-[[5-fluoro-4-[8-fluoro-4-(2-hydroxypropan-2-yl)-2-methylquinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol has a molecular weight of 430.46 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[5-fluoro-4-[8-fluoro-4-(2-hydroxypropan-2-yl)-2-methylquinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol is sourced from PubChem (CID 171486515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).