(2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid

C25H21FN4O3 — CID 10388733

IUPAC(2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccn1)Nc1cc(-c2ccc(OCc3cccc(F)c3)cc2)ncn1
InChIInChI=1S/C25H21FN4O3/c26-19-5-3-4-17(12-19)15-33-21-9-7-18(8-10-21)22-14-24(29-16-28-22)30-23(25(31)32)13-20-6-1-2-11-27-20/h1-12,14,16,23H,13,15H2,(H,31,32)(H,28,29,30)/t23-/m0/s1
InChIKeyPSXGSFPFCUSNHR-QHCPKHFHSA-N
MW444.47 g/mol
LogP4.36
Rot. Bonds9

About (2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid

(2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid (PubChem CID 10388733) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is (2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid
PubChem CID10388733
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Name(2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccn1)Nc1cc(-c2ccc(OCc3cccc(F)c3)cc2)ncn1
InChIInChI=1S/C25H21FN4O3/c26-19-5-3-4-17(12-19)15-33-21-9-7-18(8-10-21)22-14-24(29-16-28-22)30-23(25(31)32)13-20-6-1-2-11-27-20/h1-12,14,16,23H,13,15H2,(H,31,32)(H,28,29,30)/t23-/m0/s1
InChIKeyPSXGSFPFCUSNHR-QHCPKHFHSA-N
XLogP4.36
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid?
The IUPAC name of (2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid (CID 10388733) is (2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid?
The canonical SMILES for (2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid is O=C(O)[C@H](Cc1ccccn1)Nc1cc(-c2ccc(OCc3cccc(F)c3)cc2)ncn1.
What is the InChIKey of (2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid?
The InChIKey is PSXGSFPFCUSNHR-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H21FN4O3/c26-19-5-3-4-17(12-19)15-33-21-9-7-18(8-10-21)22-14-24(29-16-28-22)30-23(25(31)32)13-20-6-1-2-11-27-20/h1-12,14,16,23H,13,15H2,(H,31,32)(H,28,29,30)/t23-/m0/s1.
What are the key properties of (2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid?
(2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid has a molecular weight of 444.47 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid is sourced from PubChem (CID 10388733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).