(1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethanol

C17H18FN7O2 — CID 118722481

IUPAC(1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethanol
SMILESCOc1ncc(Nc2ncc([C@H](C)O)cc2-c2nc(C)nc(N)n2)cc1F
InChIInChI=1S/C17H18FN7O2/c1-8(26)10-4-12(15-22-9(2)23-17(19)25-15)14(20-6-10)24-11-5-13(18)16(27-3)21-7-11/h4-8,26H,1-3H3,(H,20,24)(H2,19,22,23,25)/t8-/m0/s1
InChIKeyRFMMTRCKHHKIJM-QMMMGPOBSA-N
MW371.38 g/mol
LogP2.16
Rot. Bonds5

About (1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethanol

(1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethanol (PubChem CID 118722481) has the molecular formula C17H18FN7O2 and a molecular weight of 371.38 g/mol. Its IUPAC name is (1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethanol
PubChem CID118722481
Molecular FormulaC17H18FN7O2
Molecular Weight371.38 g/mol
Exact Mass371.15
IUPAC Name(1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethanol
SMILESCOc1ncc(Nc2ncc([C@H](C)O)cc2-c2nc(C)nc(N)n2)cc1F
InChIInChI=1S/C17H18FN7O2/c1-8(26)10-4-12(15-22-9(2)23-17(19)25-15)14(20-6-10)24-11-5-13(18)16(27-3)21-7-11/h4-8,26H,1-3H3,(H,20,24)(H2,19,22,23,25)/t8-/m0/s1
InChIKeyRFMMTRCKHHKIJM-QMMMGPOBSA-N
XLogP2.16
TPSA131.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethanol?
The IUPAC name of (1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethanol (CID 118722481) is (1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethanol.
What is the SMILES notation for (1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethanol?
The canonical SMILES for (1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethanol is COc1ncc(Nc2ncc([C@H](C)O)cc2-c2nc(C)nc(N)n2)cc1F.
What is the InChIKey of (1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethanol?
The InChIKey is RFMMTRCKHHKIJM-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H18FN7O2/c1-8(26)10-4-12(15-22-9(2)23-17(19)25-15)14(20-6-10)24-11-5-13(18)16(27-3)21-7-11/h4-8,26H,1-3H3,(H,20,24)(H2,19,22,23,25)/t8-/m0/s1.
What are the key properties of (1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethanol?
(1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethanol has a molecular weight of 371.38 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethanol is sourced from PubChem (CID 118722481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).