2-[(4-chloro-3-fluorophenyl)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

C24H31ClFN5OS — CID 53317972

IUPAC2-[(4-chloro-3-fluorophenyl)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)NCC(Cc1ccc(Cl)c(F)c1)C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1
InChIInChI=1S/C24H31ClFN5OS/c1-15(2)27-12-18(10-17-4-5-19(25)20(26)11-17)24(32)31-8-6-30(7-9-31)23-22-16(3)33-13-21(22)28-14-29-23/h4-5,11,14-16,18,27H,6-10,12-13H2,1-3H3/t16-,18?/m0/s1
InChIKeyZONXJTCZULSZOX-ATNAJCNCSA-N
MW492.06 g/mol
LogP4.08
Rot. Bonds7

About 2-[(4-chloro-3-fluorophenyl)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

2-[(4-chloro-3-fluorophenyl)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 53317972) has the molecular formula C24H31ClFN5OS and a molecular weight of 492.06 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenyl)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 Name2-[(4-chloro-3-fluorophenyl)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 CID53317972
Molecular FormulaC24H31ClFN5OS
Molecular Weight492.06 g/mol
Exact Mass491.19
IUPAC Name2-[(4-chloro-3-fluorophenyl)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)NCC(Cc1ccc(Cl)c(F)c1)C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1
InChIInChI=1S/C24H31ClFN5OS/c1-15(2)27-12-18(10-17-4-5-19(25)20(26)11-17)24(32)31-8-6-30(7-9-31)23-22-16(3)33-13-21(22)28-14-29-23/h4-5,11,14-16,18,27H,6-10,12-13H2,1-3H3/t16-,18?/m0/s1
InChIKeyZONXJTCZULSZOX-ATNAJCNCSA-N
XLogP4.08
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.06
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-chloro-3-fluorophenyl)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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenyl)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 2-[(4-chloro-3-fluorophenyl)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 53317972) is 2-[(4-chloro-3-fluorophenyl)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 2-[(4-chloro-3-fluorophenyl)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 2-[(4-chloro-3-fluorophenyl)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)NCC(Cc1ccc(Cl)c(F)c1)C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1.
What is the InChIKey of 2-[(4-chloro-3-fluorophenyl)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 ZONXJTCZULSZOX-ATNAJCNCSA-N. The full InChI is InChI=1S/C24H31ClFN5OS/c1-15(2)27-12-18(10-17-4-5-19(25)20(26)11-17)24(32)31-8-6-30(7-9-31)23-22-16(3)33-13-21(22)28-14-29-23/h4-5,11,14-16,18,27H,6-10,12-13H2,1-3H3/t16-,18?/m0/s1.
What are the key properties of 2-[(4-chloro-3-fluorophenyl)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?
2-[(4-chloro-3-fluorophenyl)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 492.06 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenyl)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 53317972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).