(2S)-2-amino-3-[4-[2-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid

C25H25N5O2 — CID 23634331

IUPAC(2S)-2-amino-3-[4-[2-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid
SMILESC[C@@H](Nc1cc(-c2ccc(C[C@H](N)C(=O)O)cc2)nc(N)n1)c1ccc2ccccc2c1
InChIInChI=1S/C25H25N5O2/c1-15(19-11-10-17-4-2-3-5-20(17)13-19)28-23-14-22(29-25(27)30-23)18-8-6-16(7-9-18)12-21(26)24(31)32/h2-11,13-15,21H,12,26H2,1H3,(H,31,32)(H3,27,28,29,30)/t15-,21+/m1/s1
InChIKeyJMYNJBLTMDPNKZ-VFNWGFHPSA-N
MW427.51 g/mol
LogP4.01
Rot. Bonds7

About (2S)-2-amino-3-[4-[2-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[2-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 23634331) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[2-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid
PubChem CID23634331
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name(2S)-2-amino-3-[4-[2-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid
SMILESC[C@@H](Nc1cc(-c2ccc(C[C@H](N)C(=O)O)cc2)nc(N)n1)c1ccc2ccccc2c1
InChIInChI=1S/C25H25N5O2/c1-15(19-11-10-17-4-2-3-5-20(17)13-19)28-23-14-22(29-25(27)30-23)18-8-6-16(7-9-18)12-21(26)24(31)32/h2-11,13-15,21H,12,26H2,1H3,(H,31,32)(H3,27,28,29,30)/t15-,21+/m1/s1
InChIKeyJMYNJBLTMDPNKZ-VFNWGFHPSA-N
XLogP4.01
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid (CID 23634331) is (2S)-2-amino-3-[4-[2-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[2-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[2-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid is C[C@@H](Nc1cc(-c2ccc(C[C@H](N)C(=O)O)cc2)nc(N)n1)c1ccc2ccccc2c1.
What is the InChIKey of (2S)-2-amino-3-[4-[2-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid?
The InChIKey is JMYNJBLTMDPNKZ-VFNWGFHPSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-15(19-11-10-17-4-2-3-5-20(17)13-19)28-23-14-22(29-25(27)30-23)18-8-6-16(7-9-18)12-21(26)24(31)32/h2-11,13-15,21H,12,26H2,1H3,(H,31,32)(H3,27,28,29,30)/t15-,21+/m1/s1.
What are the key properties of (2S)-2-amino-3-[4-[2-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[2-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 427.51 g/mol, XLogP of 4.01, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[2-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 23634331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).