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

C27H23Cl2F3N6O3S — CID 142534302

IUPAC(2S)-2-amino-3-[4-[2-amino-4-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride
SMILESCc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2nc(N)nc3c(-c4ccc(C[C@H](N)C(=O)O)cc4)csc23)C(F)(F)F)n1.Cl
InChIInChI=1S/C27H22ClF3N6O3S.ClH/c1-13-8-9-37(36-13)20-11-16(28)6-7-17(20)23(27(29,30)31)40-24-22-21(34-26(33)35-24)18(12-41-22)15-4-2-14(3-5-15)10-19(32)25(38)39;/h2-9,11-12,19,23H,10,32H2,1H3,(H,38,39)(H2,33,34,35);1H/t19-,23+;/m0./s1
InChIKeyACCKBLGAAIFKTQ-ADMBKAPUSA-N
MW639.49 g/mol
LogP6.15
Rot. Bonds8

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

(2S)-2-amino-3-[4-[2-amino-4-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride (PubChem CID 142534302) has the molecular formula C27H23Cl2F3N6O3S and a molecular weight of 639.49 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-4-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[2-amino-4-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride
PubChem CID142534302
Molecular FormulaC27H23Cl2F3N6O3S
Molecular Weight639.49 g/mol
Exact Mass638.09
IUPAC Name(2S)-2-amino-3-[4-[2-amino-4-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride
SMILESCc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2nc(N)nc3c(-c4ccc(C[C@H](N)C(=O)O)cc4)csc23)C(F)(F)F)n1.Cl
InChIInChI=1S/C27H22ClF3N6O3S.ClH/c1-13-8-9-37(36-13)20-11-16(28)6-7-17(20)23(27(29,30)31)40-24-22-21(34-26(33)35-24)18(12-41-22)15-4-2-14(3-5-15)10-19(32)25(38)39;/h2-9,11-12,19,23H,10,32H2,1H3,(H,38,39)(H2,33,34,35);1H/t19-,23+;/m0./s1
InChIKeyACCKBLGAAIFKTQ-ADMBKAPUSA-N
XLogP6.15
TPSA142.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.49
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-2-amino-3-[4-[2-amino-4-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]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-[2-amino-4-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-[4-[2-amino-4-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride (CID 142534302) is (2S)-2-amino-3-[4-[2-amino-4-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-[4-[2-amino-4-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-[4-[2-amino-4-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride is Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2nc(N)nc3c(-c4ccc(C[C@H](N)C(=O)O)cc4)csc23)C(F)(F)F)n1.Cl.
What is the InChIKey of (2S)-2-amino-3-[4-[2-amino-4-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride?
The InChIKey is ACCKBLGAAIFKTQ-ADMBKAPUSA-N. The full InChI is InChI=1S/C27H22ClF3N6O3S.ClH/c1-13-8-9-37(36-13)20-11-16(28)6-7-17(20)23(27(29,30)31)40-24-22-21(34-26(33)35-24)18(12-41-22)15-4-2-14(3-5-15)10-19(32)25(38)39;/h2-9,11-12,19,23H,10,32H2,1H3,(H,38,39)(H2,33,34,35);1H/t19-,23+;/m0./s1.
What are the key properties of (2S)-2-amino-3-[4-[2-amino-4-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride?
(2S)-2-amino-3-[4-[2-amino-4-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride has a molecular weight of 639.49 g/mol, XLogP of 6.15, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[2-amino-4-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 142534302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).