[4-[4-[4-[(1S)-1-amino-2-hydroxy-1-phenylethyl]-2-methylthieno[3,2-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]-cyclopropylmethanone

C29H31N5O2S — CID 174680355

IUPAC[4-[4-[4-[(1S)-1-amino-2-hydroxy-1-phenylethyl]-2-methylthieno[3,2-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]-cyclopropylmethanone
SMILESCc1nc([C@](N)(CO)c2ccccc2)c2sc(-c3ccc(N4CCN(C(=O)C5CC5)CC4)cc3)cc2n1
InChIInChI=1S/C29H31N5O2S/c1-19-31-24-17-25(37-26(24)27(32-19)29(30,18-35)22-5-3-2-4-6-22)20-9-11-23(12-10-20)33-13-15-34(16-14-33)28(36)21-7-8-21/h2-6,9-12,17,21,35H,7-8,13-16,18,30H2,1H3/t29-/m0/s1
InChIKeyFPXRDDMXOGLXTO-LJAQVGFWSA-N
MW513.67 g/mol
LogP3.92
Rot. Bonds6

About [4-[4-[4-[(1S)-1-amino-2-hydroxy-1-phenylethyl]-2-methylthieno[3,2-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]-cyclopropylmethanone

[4-[4-[4-[(1S)-1-amino-2-hydroxy-1-phenylethyl]-2-methylthieno[3,2-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]-cyclopropylmethanone (PubChem CID 174680355) has the molecular formula C29H31N5O2S and a molecular weight of 513.67 g/mol. Its IUPAC name is [4-[4-[4-[(1S)-1-amino-2-hydroxy-1-phenylethyl]-2-methylthieno[3,2-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[4-[4-[(1S)-1-amino-2-hydroxy-1-phenylethyl]-2-methylthieno[3,2-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]-cyclopropylmethanone
PubChem CID174680355
Molecular FormulaC29H31N5O2S
Molecular Weight513.67 g/mol
Exact Mass513.22
IUPAC Name[4-[4-[4-[(1S)-1-amino-2-hydroxy-1-phenylethyl]-2-methylthieno[3,2-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]-cyclopropylmethanone
SMILESCc1nc([C@](N)(CO)c2ccccc2)c2sc(-c3ccc(N4CCN(C(=O)C5CC5)CC4)cc3)cc2n1
InChIInChI=1S/C29H31N5O2S/c1-19-31-24-17-25(37-26(24)27(32-19)29(30,18-35)22-5-3-2-4-6-22)20-9-11-23(12-10-20)33-13-15-34(16-14-33)28(36)21-7-8-21/h2-6,9-12,17,21,35H,7-8,13-16,18,30H2,1H3/t29-/m0/s1
InChIKeyFPXRDDMXOGLXTO-LJAQVGFWSA-N
XLogP3.92
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.67
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[4-[4-[(1S)-1-amino-2-hydroxy-1-phenylethyl]-2-methylthieno[3,2-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]-cyclopropylmethanone with MolForge

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Related Compounds

cyclopropyl-[4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 133499013
ethane;(1-methylpiperidin-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 171069680
cyclopropyl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 110868344
cyclopropyl-[4-[4-(1,3-dihydroisoindol-2-yl)phenyl]piperazin-1-yl]methanone
CID 141336827
(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 32890787
(4-phenylpiperazin-1-yl)-[1-(2-phenylpropyl)piperidin-4-yl]methanone
CID 3781399
[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 90519445
(4-butylcyclohexyl)-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]methanone
CID 108741197
cyclopropyl-[4-[3-(dimethylamino)phenyl]piperazin-1-yl]methanone
CID 110478194
oxan-4-yl-(4-phenylpiperazin-1-yl)methanone
CID 78802039
[4-(3-methylphenyl)piperazin-1-yl]-[4-(morpholine-4-carbonyl)cyclohexyl]methanone
CID 109146784
cyclopropyl-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516549

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[(1S)-1-amino-2-hydroxy-1-phenylethyl]-2-methylthieno[3,2-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-[4-[4-[(1S)-1-amino-2-hydroxy-1-phenylethyl]-2-methylthieno[3,2-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]-cyclopropylmethanone (CID 174680355) is [4-[4-[4-[(1S)-1-amino-2-hydroxy-1-phenylethyl]-2-methylthieno[3,2-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[4-[4-[(1S)-1-amino-2-hydroxy-1-phenylethyl]-2-methylthieno[3,2-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[4-[4-[(1S)-1-amino-2-hydroxy-1-phenylethyl]-2-methylthieno[3,2-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]-cyclopropylmethanone is Cc1nc([C@](N)(CO)c2ccccc2)c2sc(-c3ccc(N4CCN(C(=O)C5CC5)CC4)cc3)cc2n1.
What is the InChIKey of [4-[4-[4-[(1S)-1-amino-2-hydroxy-1-phenylethyl]-2-methylthieno[3,2-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]-cyclopropylmethanone?
The InChIKey is FPXRDDMXOGLXTO-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H31N5O2S/c1-19-31-24-17-25(37-26(24)27(32-19)29(30,18-35)22-5-3-2-4-6-22)20-9-11-23(12-10-20)33-13-15-34(16-14-33)28(36)21-7-8-21/h2-6,9-12,17,21,35H,7-8,13-16,18,30H2,1H3/t29-/m0/s1.
What are the key properties of [4-[4-[4-[(1S)-1-amino-2-hydroxy-1-phenylethyl]-2-methylthieno[3,2-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]-cyclopropylmethanone?
[4-[4-[4-[(1S)-1-amino-2-hydroxy-1-phenylethyl]-2-methylthieno[3,2-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 513.67 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[(1S)-1-amino-2-hydroxy-1-phenylethyl]-2-methylthieno[3,2-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 174680355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).