(2S)-2-amino-3-[4-[4-[[(1R)-1-naphthalen-2-ylethyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride

C27H25ClN4O2S — CID 142534243

IUPAC(2S)-2-amino-3-[4-[4-[[(1R)-1-naphthalen-2-ylethyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride
SMILESC[C@@H](Nc1ncnc2c(-c3ccc(C[C@H](N)C(=O)O)cc3)csc12)c1ccc2ccccc2c1.Cl
InChIInChI=1S/C27H24N4O2S.ClH/c1-16(20-11-10-18-4-2-3-5-21(18)13-20)31-26-25-24(29-15-30-26)22(14-34-25)19-8-6-17(7-9-19)12-23(28)27(32)33;/h2-11,13-16,23H,12,28H2,1H3,(H,32,33)(H,29,30,31);1H/t16-,23+;/m1./s1
InChIKeyYRFIXZJUKAQFPG-LJTXTEAOSA-N
MW505.04 g/mol
LogP6.06
Rot. Bonds7

About (2S)-2-amino-3-[4-[4-[[(1R)-1-naphthalen-2-ylethyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride

(2S)-2-amino-3-[4-[4-[[(1R)-1-naphthalen-2-ylethyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride (PubChem CID 142534243) has the molecular formula C27H25ClN4O2S and a molecular weight of 505.04 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[4-[[(1R)-1-naphthalen-2-ylethyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[4-[[(1R)-1-naphthalen-2-ylethyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride
PubChem CID142534243
Molecular FormulaC27H25ClN4O2S
Molecular Weight505.04 g/mol
Exact Mass504.14
IUPAC Name(2S)-2-amino-3-[4-[4-[[(1R)-1-naphthalen-2-ylethyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride
SMILESC[C@@H](Nc1ncnc2c(-c3ccc(C[C@H](N)C(=O)O)cc3)csc12)c1ccc2ccccc2c1.Cl
InChIInChI=1S/C27H24N4O2S.ClH/c1-16(20-11-10-18-4-2-3-5-21(18)13-20)31-26-25-24(29-15-30-26)22(14-34-25)19-8-6-17(7-9-19)12-23(28)27(32)33;/h2-11,13-16,23H,12,28H2,1H3,(H,32,33)(H,29,30,31);1H/t16-,23+;/m1./s1
InChIKeyYRFIXZJUKAQFPG-LJTXTEAOSA-N
XLogP6.06
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.04
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-3-[4-[4-[[(1R)-1-naphthalen-2-ylethyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[4-[[(1R)-1-naphthalen-2-ylethyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-[4-[4-[[(1R)-1-naphthalen-2-ylethyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride (CID 142534243) is (2S)-2-amino-3-[4-[4-[[(1R)-1-naphthalen-2-ylethyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-[4-[4-[[(1R)-1-naphthalen-2-ylethyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-[4-[4-[[(1R)-1-naphthalen-2-ylethyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride is C[C@@H](Nc1ncnc2c(-c3ccc(C[C@H](N)C(=O)O)cc3)csc12)c1ccc2ccccc2c1.Cl.
What is the InChIKey of (2S)-2-amino-3-[4-[4-[[(1R)-1-naphthalen-2-ylethyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride?
The InChIKey is YRFIXZJUKAQFPG-LJTXTEAOSA-N. The full InChI is InChI=1S/C27H24N4O2S.ClH/c1-16(20-11-10-18-4-2-3-5-21(18)13-20)31-26-25-24(29-15-30-26)22(14-34-25)19-8-6-17(7-9-19)12-23(28)27(32)33;/h2-11,13-16,23H,12,28H2,1H3,(H,32,33)(H,29,30,31);1H/t16-,23+;/m1./s1.
What are the key properties of (2S)-2-amino-3-[4-[4-[[(1R)-1-naphthalen-2-ylethyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride?
(2S)-2-amino-3-[4-[4-[[(1R)-1-naphthalen-2-ylethyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride has a molecular weight of 505.04 g/mol, XLogP of 6.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[4-[[(1R)-1-naphthalen-2-ylethyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 142534243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).