2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-[(2-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one

C19H21BrN4OS — CID 163535688

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-[(2-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Br)csc2c1=O
InChIInChI=1S/C19H21BrN4OS/c1-12-5-2-3-6-13(12)9-24-18(25)17-16(15(20)11-26-17)22-19(24)23-8-4-7-14(21)10-23/h2-3,5-6,11,14H,4,7-10,21H2,1H3/t14-/m1/s1
InChIKeyDWTLRDDCDSZBCE-CQSZACIVSA-N
MW433.38 g/mol
LogP3.50
Rot. Bonds3

About 2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-[(2-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one

2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-[(2-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 163535688) has the molecular formula C19H21BrN4OS and a molecular weight of 433.38 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-[(2-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-[(2-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID163535688
Molecular FormulaC19H21BrN4OS
Molecular Weight433.38 g/mol
Exact Mass432.06
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-[(2-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Br)csc2c1=O
InChIInChI=1S/C19H21BrN4OS/c1-12-5-2-3-6-13(12)9-24-18(25)17-16(15(20)11-26-17)22-19(24)23-8-4-7-14(21)10-23/h2-3,5-6,11,14H,4,7-10,21H2,1H3/t14-/m1/s1
InChIKeyDWTLRDDCDSZBCE-CQSZACIVSA-N
XLogP3.50
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[7-amino-2-(3-aminopiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 78122322
2-[[2-(3-aminopiperidin-1-yl)-7-fluoro-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 78121998
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carboxamide
CID 71586063
2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carbonyl]amino]acetic acid
CID 135236381
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 22508582
2-[[2-(3-aminopiperidin-1-yl)-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68623834
2-[[2-(3-aminopiperidin-1-yl)-4-oxo-7-[[(2-oxooxolan-3-yl)amino]methyl]thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 123697510
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11348315
2-[[2-(3-aminopiperidin-1-yl)-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68625482
1-[(2-aminophenyl)methyl]-8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione
CID 89289254
8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 22508586
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-bromophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 10120088

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-[(2-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-[(2-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one (CID 163535688) is 2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-[(2-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-[(2-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-[(2-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one is Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Br)csc2c1=O.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-[(2-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is DWTLRDDCDSZBCE-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21BrN4OS/c1-12-5-2-3-6-13(12)9-24-18(25)17-16(15(20)11-26-17)22-19(24)23-8-4-7-14(21)10-23/h2-3,5-6,11,14H,4,7-10,21H2,1H3/t14-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-[(2-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-[(2-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 433.38 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-[(2-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 163535688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).