4-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one

C24H31ClFN5OS — CID 53318869

IUPAC4-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one
SMILESC[C@@H]1SCc2ncnc(N3CCN(C(=O)C(Cc4ccc(Cl)c(F)c4)CC(C)(C)N)CC3)c21
InChIInChI=1S/C24H31ClFN5OS/c1-15-21-20(13-33-15)28-14-29-22(21)30-6-8-31(9-7-30)23(32)17(12-24(2,3)27)10-16-4-5-18(25)19(26)11-16/h4-5,11,14-15,17H,6-10,12-13,27H2,1-3H3/t15-,17?/m0/s1
InChIKeyVJUHWZYINXKQFS-MYJWUSKBSA-N
MW492.06 g/mol
LogP4.21
Rot. Bonds6

About 4-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one

4-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one (PubChem CID 53318869) has the molecular formula C24H31ClFN5OS and a molecular weight of 492.06 g/mol. Its IUPAC name is 4-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name4-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one
PubChem CID53318869
Molecular FormulaC24H31ClFN5OS
Molecular Weight492.06 g/mol
Exact Mass491.19
IUPAC Name4-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one
SMILESC[C@@H]1SCc2ncnc(N3CCN(C(=O)C(Cc4ccc(Cl)c(F)c4)CC(C)(C)N)CC3)c21
InChIInChI=1S/C24H31ClFN5OS/c1-15-21-20(13-33-15)28-14-29-22(21)30-6-8-31(9-7-30)23(32)17(12-24(2,3)27)10-16-4-5-18(25)19(26)11-16/h4-5,11,14-15,17H,6-10,12-13,27H2,1-3H3/t15-,17?/m0/s1
InChIKeyVJUHWZYINXKQFS-MYJWUSKBSA-N
XLogP4.21
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.06
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one?
The IUPAC name of 4-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one (CID 53318869) is 4-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 4-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one?
The canonical SMILES for 4-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one is C[C@@H]1SCc2ncnc(N3CCN(C(=O)C(Cc4ccc(Cl)c(F)c4)CC(C)(C)N)CC3)c21.
What is the InChIKey of 4-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one?
The InChIKey is VJUHWZYINXKQFS-MYJWUSKBSA-N. The full InChI is InChI=1S/C24H31ClFN5OS/c1-15-21-20(13-33-15)28-14-29-22(21)30-6-8-31(9-7-30)23(32)17(12-24(2,3)27)10-16-4-5-18(25)19(26)11-16/h4-5,11,14-15,17H,6-10,12-13,27H2,1-3H3/t15-,17?/m0/s1.
What are the key properties of 4-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one?
4-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one has a molecular weight of 492.06 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 53318869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).