3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid

C19H24FN7O3 — CID 71014801

IUPAC3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(Nc2nc(Nc3ccc(N4CCOCC4)nc3)ncc2F)C1
InChIInChI=1S/C19H24FN7O3/c20-15-11-22-18(25-17(15)23-14-2-1-5-27(12-14)19(28)29)24-13-3-4-16(21-10-13)26-6-8-30-9-7-26/h3-4,10-11,14H,1-2,5-9,12H2,(H,28,29)(H2,22,23,24,25)
InChIKeyMKTYWTHCXFFZCK-UHFFFAOYSA-N
MW417.45 g/mol
LogP2.15
Rot. Bonds5

About 3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid

3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid (PubChem CID 71014801) has the molecular formula C19H24FN7O3 and a molecular weight of 417.45 g/mol. Its IUPAC name is 3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
PubChem CID71014801
Molecular FormulaC19H24FN7O3
Molecular Weight417.45 g/mol
Exact Mass417.19
IUPAC Name3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(Nc2nc(Nc3ccc(N4CCOCC4)nc3)ncc2F)C1
InChIInChI=1S/C19H24FN7O3/c20-15-11-22-18(25-17(15)23-14-2-1-5-27(12-14)19(28)29)24-13-3-4-16(21-10-13)26-6-8-30-9-7-26/h3-4,10-11,14H,1-2,5-9,12H2,(H,28,29)(H2,22,23,24,25)
InChIKeyMKTYWTHCXFFZCK-UHFFFAOYSA-N
XLogP2.15
TPSA115.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid (CID 71014801) is 3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid is O=C(O)N1CCCC(Nc2nc(Nc3ccc(N4CCOCC4)nc3)ncc2F)C1.
What is the InChIKey of 3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is MKTYWTHCXFFZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN7O3/c20-15-11-22-18(25-17(15)23-14-2-1-5-27(12-14)19(28)29)24-13-3-4-16(21-10-13)26-6-8-30-9-7-26/h3-4,10-11,14H,1-2,5-9,12H2,(H,28,29)(H2,22,23,24,25).
What are the key properties of 3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 417.45 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 71014801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).