2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride

C25H32ClN5O4S — CID 154956965

IUPAC2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride
SMILESCC(C)OC(=O)N1CCC(N(C)c2ncnc3c(-c4ccc(CC(N)C(=O)O)cc4)csc23)CC1.Cl
InChIInChI=1S/C25H31N5O4S.ClH/c1-15(2)34-25(33)30-10-8-18(9-11-30)29(3)23-22-21(27-14-28-23)19(13-35-22)17-6-4-16(5-7-17)12-20(26)24(31)32;/h4-7,13-15,18,20H,8-12,26H2,1-3H3,(H,31,32);1H
InChIKeyQRGLNCLKQYPRAY-UHFFFAOYSA-N
MW534.08 g/mol
LogP4.18
Rot. Bonds7

About 2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride

2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride (PubChem CID 154956965) has the molecular formula C25H32ClN5O4S and a molecular weight of 534.08 g/mol. Its IUPAC name is 2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride
PubChem CID154956965
Molecular FormulaC25H32ClN5O4S
Molecular Weight534.08 g/mol
Exact Mass533.19
IUPAC Name2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride
SMILESCC(C)OC(=O)N1CCC(N(C)c2ncnc3c(-c4ccc(CC(N)C(=O)O)cc4)csc23)CC1.Cl
InChIInChI=1S/C25H31N5O4S.ClH/c1-15(2)34-25(33)30-10-8-18(9-11-30)29(3)23-22-21(27-14-28-23)19(13-35-22)17-6-4-16(5-7-17)12-20(26)24(31)32;/h4-7,13-15,18,20H,8-12,26H2,1-3H3,(H,31,32);1H
InChIKeyQRGLNCLKQYPRAY-UHFFFAOYSA-N
XLogP4.18
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.08
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)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 2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride?
The IUPAC name of 2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride (CID 154956965) is 2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride is CC(C)OC(=O)N1CCC(N(C)c2ncnc3c(-c4ccc(CC(N)C(=O)O)cc4)csc23)CC1.Cl.
What is the InChIKey of 2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride?
The InChIKey is QRGLNCLKQYPRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S.ClH/c1-15(2)34-25(33)30-10-8-18(9-11-30)29(3)23-22-21(27-14-28-23)19(13-35-22)17-6-4-16(5-7-17)12-20(26)24(31)32;/h4-7,13-15,18,20H,8-12,26H2,1-3H3,(H,31,32);1H.
What are the key properties of 2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride?
2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride has a molecular weight of 534.08 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[4-[methyl-(1-propan-2-yloxycarbonylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 154956965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).