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

C18H20FN7O2 — CID 68518711

IUPAC(2S)-2-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]propan-1-ol
SMILESCOc1ncc(Nc2ncc([C@H](C)CO)cc2-c2nc(C)nc(N)n2)cc1F
InChIInChI=1S/C18H20FN7O2/c1-9(8-27)11-4-13(16-23-10(2)24-18(20)26-16)15(21-6-11)25-12-5-14(19)17(28-3)22-7-12/h4-7,9,27H,8H2,1-3H3,(H,21,25)(H2,20,23,24,26)/t9-/m1/s1
InChIKeyJCDSCTRINIXUJR-SECBINFHSA-N
MW385.40 g/mol
LogP2.21
Rot. Bonds6

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

(2S)-2-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]propan-1-ol (PubChem CID 68518711) has the molecular formula C18H20FN7O2 and a molecular weight of 385.40 g/mol. Its IUPAC name is (2S)-2-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]propan-1-ol
PubChem CID68518711
Molecular FormulaC18H20FN7O2
Molecular Weight385.40 g/mol
Exact Mass385.17
IUPAC Name(2S)-2-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]propan-1-ol
SMILESCOc1ncc(Nc2ncc([C@H](C)CO)cc2-c2nc(C)nc(N)n2)cc1F
InChIInChI=1S/C18H20FN7O2/c1-9(8-27)11-4-13(16-23-10(2)24-18(20)26-16)15(21-6-11)25-12-5-14(19)17(28-3)22-7-12/h4-7,9,27H,8H2,1-3H3,(H,21,25)(H2,20,23,24,26)/t9-/m1/s1
InChIKeyJCDSCTRINIXUJR-SECBINFHSA-N
XLogP2.21
TPSA131.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]propan-1-ol?
The IUPAC name of (2S)-2-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]propan-1-ol (CID 68518711) is (2S)-2-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]propan-1-ol.
What is the SMILES notation for (2S)-2-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]propan-1-ol?
The canonical SMILES for (2S)-2-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]propan-1-ol is COc1ncc(Nc2ncc([C@H](C)CO)cc2-c2nc(C)nc(N)n2)cc1F.
What is the InChIKey of (2S)-2-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]propan-1-ol?
The InChIKey is JCDSCTRINIXUJR-SECBINFHSA-N. The full InChI is InChI=1S/C18H20FN7O2/c1-9(8-27)11-4-13(16-23-10(2)24-18(20)26-16)15(21-6-11)25-12-5-14(19)17(28-3)22-7-12/h4-7,9,27H,8H2,1-3H3,(H,21,25)(H2,20,23,24,26)/t9-/m1/s1.
What are the key properties of (2S)-2-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]propan-1-ol?
(2S)-2-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]propan-1-ol has a molecular weight of 385.40 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]propan-1-ol is sourced from PubChem (CID 68518711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).