(2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

C24H32ClN5OS — CID 53316665

IUPAC(2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NC[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1
InChIInChI=1S/C24H32ClN5OS/c1-16(2)26-13-19(12-18-4-6-20(25)7-5-18)24(31)30-10-8-29(9-11-30)23-22-17(3)32-14-21(22)27-15-28-23/h4-7,15-17,19,26H,8-14H2,1-3H3/t17-,19-/m0/s1
InChIKeyKTOSTKQYNJBYHF-HKUYNNGSSA-N
MW474.07 g/mol
LogP3.94
Rot. Bonds7

About (2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

(2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 53316665) has the molecular formula C24H32ClN5OS and a molecular weight of 474.07 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
PubChem CID53316665
Molecular FormulaC24H32ClN5OS
Molecular Weight474.07 g/mol
Exact Mass473.20
IUPAC Name(2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NC[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1
InChIInChI=1S/C24H32ClN5OS/c1-16(2)26-13-19(12-18-4-6-20(25)7-5-18)24(31)30-10-8-29(9-11-30)23-22-17(3)32-14-21(22)27-15-28-23/h4-7,15-17,19,26H,8-14H2,1-3H3/t17-,19-/m0/s1
InChIKeyKTOSTKQYNJBYHF-HKUYNNGSSA-N
XLogP3.94
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.07
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one with MolForge

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Related Compounds

CID 24949295
CID 24949295
CID 58458278
CID 58458278
CID 23649242
CID 23649242
CID 24783593
CID 24783593
CID 24783594
CID 24783594
CID 24786152
CID 24786152
CID 24949134
CID 24949134
CID 24949292
CID 24949292
CID 24949296
CID 24949296
CID 24949446
CID 24949446
CID 24949606
CID 24949606
CID 24949764
CID 24949764

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (CID 53316665) is (2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is CC(C)NC[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The InChIKey is KTOSTKQYNJBYHF-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H32ClN5OS/c1-16(2)26-13-19(12-18-4-6-20(25)7-5-18)24(31)30-10-8-29(9-11-30)23-22-17(3)32-14-21(22)27-15-28-23/h4-7,15-17,19,26H,8-14H2,1-3H3/t17-,19-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
(2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one has a molecular weight of 474.07 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 53316665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).