2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride

C28H25Cl2F3N4O4S — CID 154957195

IUPAC2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride
SMILESCl.Nc1nc(OC(c2ccc(Cl)cc2C2=CCCOC2)C(F)(F)F)c2scc(-c3ccc(CC(N)C(=O)O)cc3)c2n1
InChIInChI=1S/C28H24ClF3N4O4S.ClH/c29-17-7-8-18(19(11-17)16-2-1-9-39-12-16)24(28(30,31)32)40-25-23-22(35-27(34)36-25)20(13-41-23)15-5-3-14(4-6-15)10-21(33)26(37)38;/h2-8,11,13,21,24H,1,9-10,12,33H2,(H,37,38)(H2,34,35,36);1H
InChIKeyBAULBPIRWVFORU-UHFFFAOYSA-N
MW641.50 g/mol
LogP6.46
Rot. Bonds8

About 2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride

2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride (PubChem CID 154957195) has the molecular formula C28H25Cl2F3N4O4S and a molecular weight of 641.50 g/mol. Its IUPAC name is 2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride
PubChem CID154957195
Molecular FormulaC28H25Cl2F3N4O4S
Molecular Weight641.50 g/mol
Exact Mass640.09
IUPAC Name2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride
SMILESCl.Nc1nc(OC(c2ccc(Cl)cc2C2=CCCOC2)C(F)(F)F)c2scc(-c3ccc(CC(N)C(=O)O)cc3)c2n1
InChIInChI=1S/C28H24ClF3N4O4S.ClH/c29-17-7-8-18(19(11-17)16-2-1-9-39-12-16)24(28(30,31)32)40-25-23-22(35-27(34)36-25)20(13-41-23)15-5-3-14(4-6-15)10-21(33)26(37)38;/h2-8,11,13,21,24H,1,9-10,12,33H2,(H,37,38)(H2,34,35,36);1H
InChIKeyBAULBPIRWVFORU-UHFFFAOYSA-N
XLogP6.46
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.50
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-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 2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride?
The IUPAC name of 2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride (CID 154957195) is 2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride is Cl.Nc1nc(OC(c2ccc(Cl)cc2C2=CCCOC2)C(F)(F)F)c2scc(-c3ccc(CC(N)C(=O)O)cc3)c2n1.
What is the InChIKey of 2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride?
The InChIKey is BAULBPIRWVFORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N4O4S.ClH/c29-17-7-8-18(19(11-17)16-2-1-9-39-12-16)24(28(30,31)32)40-25-23-22(35-27(34)36-25)20(13-41-23)15-5-3-14(4-6-15)10-21(33)26(37)38;/h2-8,11,13,21,24H,1,9-10,12,33H2,(H,37,38)(H2,34,35,36);1H.
What are the key properties of 2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride?
2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride has a molecular weight of 641.50 g/mol, XLogP of 6.46, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 154957195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).