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

C25H35N5OS — CID 53319315

IUPAC1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-[(4-methylphenyl)methyl]-3-(propan-2-ylamino)propan-1-one
SMILESCc1ccc(CC(CNC(C)C)C(=O)N2CCN(c3ncnc4c3[C@H](C)SC4)CC2)cc1
InChIInChI=1S/C25H35N5OS/c1-17(2)26-14-21(13-20-7-5-18(3)6-8-20)25(31)30-11-9-29(10-12-30)24-23-19(4)32-15-22(23)27-16-28-24/h5-8,16-17,19,21,26H,9-15H2,1-4H3/t19-,21?/m0/s1
InChIKeyFPCQIAFSAOSSKP-ZQRQZVKFSA-N
MW453.66 g/mol
LogP3.60
Rot. Bonds7

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

1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-[(4-methylphenyl)methyl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 53319315) has the molecular formula C25H35N5OS and a molecular weight of 453.66 g/mol. Its IUPAC name is 1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-[(4-methylphenyl)methyl]-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-[(4-methylphenyl)methyl]-3-(propan-2-ylamino)propan-1-one
PubChem CID53319315
Molecular FormulaC25H35N5OS
Molecular Weight453.66 g/mol
Exact Mass453.26
IUPAC Name1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-[(4-methylphenyl)methyl]-3-(propan-2-ylamino)propan-1-one
SMILESCc1ccc(CC(CNC(C)C)C(=O)N2CCN(c3ncnc4c3[C@H](C)SC4)CC2)cc1
InChIInChI=1S/C25H35N5OS/c1-17(2)26-14-21(13-20-7-5-18(3)6-8-20)25(31)30-11-9-29(10-12-30)24-23-19(4)32-15-22(23)27-16-28-24/h5-8,16-17,19,21,26H,9-15H2,1-4H3/t19-,21?/m0/s1
InChIKeyFPCQIAFSAOSSKP-ZQRQZVKFSA-N
XLogP3.60
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.66
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-[(4-methylphenyl)methyl]-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of 1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-[(4-methylphenyl)methyl]-3-(propan-2-ylamino)propan-1-one (CID 53319315) is 1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-[(4-methylphenyl)methyl]-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for 1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-[(4-methylphenyl)methyl]-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for 1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-[(4-methylphenyl)methyl]-3-(propan-2-ylamino)propan-1-one is Cc1ccc(CC(CNC(C)C)C(=O)N2CCN(c3ncnc4c3[C@H](C)SC4)CC2)cc1.
What is the InChIKey of 1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-[(4-methylphenyl)methyl]-3-(propan-2-ylamino)propan-1-one?
The InChIKey is FPCQIAFSAOSSKP-ZQRQZVKFSA-N. The full InChI is InChI=1S/C25H35N5OS/c1-17(2)26-14-21(13-20-7-5-18(3)6-8-20)25(31)30-11-9-29(10-12-30)24-23-19(4)32-15-22(23)27-16-28-24/h5-8,16-17,19,21,26H,9-15H2,1-4H3/t19-,21?/m0/s1.
What are the key properties of 1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-[(4-methylphenyl)methyl]-3-(propan-2-ylamino)propan-1-one?
1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-[(4-methylphenyl)methyl]-3-(propan-2-ylamino)propan-1-one has a molecular weight of 453.66 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-[(4-methylphenyl)methyl]-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 53319315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).