(2R)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride

C21H18ClF2N5O3 — CID 122507168

IUPAC(2R)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride
SMILESC[C@](N)(C(=O)O)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.Cl
InChIInChI=1S/C21H17F2N5O3.ClH/c1-21(24,20(30)31)10-5-7-11(8-6-10)26-18-16-14(9-25-19(16)29)27-17(28-18)15-12(22)3-2-4-13(15)23;/h2-8H,9,24H2,1H3,(H,25,29)(H,30,31)(H,26,27,28);1H/t21-;/m1./s1
InChIKeyWKVRGOZYKZHWIX-ZMBIFBSDSA-N
MW461.86 g/mol
LogP3.09
Rot. Bonds5

About (2R)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride

(2R)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride (PubChem CID 122507168) has the molecular formula C21H18ClF2N5O3 and a molecular weight of 461.86 g/mol. Its IUPAC name is (2R)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride
PubChem CID122507168
Molecular FormulaC21H18ClF2N5O3
Molecular Weight461.86 g/mol
Exact Mass461.11
IUPAC Name(2R)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride
SMILESC[C@](N)(C(=O)O)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.Cl
InChIInChI=1S/C21H17F2N5O3.ClH/c1-21(24,20(30)31)10-5-7-11(8-6-10)26-18-16-14(9-25-19(16)29)27-17(28-18)15-12(22)3-2-4-13(15)23;/h2-8H,9,24H2,1H3,(H,25,29)(H,30,31)(H,26,27,28);1H/t21-;/m1./s1
InChIKeyWKVRGOZYKZHWIX-ZMBIFBSDSA-N
XLogP3.09
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.86
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride with MolForge

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Related Compounds

2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride
CID 122507125
ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-hydroxypropanoate
CID 122520377
2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 145146716
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 118347875
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetic acid
CID 118341324
2-(2,6-difluorophenyl)-4-[4-(3-ethyl-2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118341442
2-(2,6-difluorophenyl)-4-[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118382578
4-[[(Z)-but-2-enyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 167133484
2-(2,6-difluorophenyl)-4-[4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 166987625
2-(2,6-difluorophenyl)-4-[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118347887
4-amino-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118347986
(2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one
CID 122507171

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride?
The IUPAC name of (2R)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride (CID 122507168) is (2R)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for (2R)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for (2R)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride is C[C@](N)(C(=O)O)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.Cl.
What is the InChIKey of (2R)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride?
The InChIKey is WKVRGOZYKZHWIX-ZMBIFBSDSA-N. The full InChI is InChI=1S/C21H17F2N5O3.ClH/c1-21(24,20(30)31)10-5-7-11(8-6-10)26-18-16-14(9-25-19(16)29)27-17(28-18)15-12(22)3-2-4-13(15)23;/h2-8H,9,24H2,1H3,(H,25,29)(H,30,31)(H,26,27,28);1H/t21-;/m1./s1.
What are the key properties of (2R)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride?
(2R)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride has a molecular weight of 461.86 g/mol, XLogP of 3.09, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 122507168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).