[3-(methylaminomethyl)pyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;hydrochloride

C18H26ClN5OS — CID 119541949

IUPAC[3-(methylaminomethyl)pyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;hydrochloride
SMILESCNCC1CCN(C(=O)C2CCCN(c3ncnc4sccc34)C2)C1.Cl
InChIInChI=1S/C18H25N5OS.ClH/c1-19-9-13-4-7-23(10-13)18(24)14-3-2-6-22(11-14)16-15-5-8-25-17(15)21-12-20-16;/h5,8,12-14,19H,2-4,6-7,9-11H2,1H3;1H
InChIKeyZMNQWRRFNFZRMG-UHFFFAOYSA-N
MW395.96 g/mol
LogP2.40
Rot. Bonds4

About [3-(methylaminomethyl)pyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;hydrochloride

[3-(methylaminomethyl)pyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;hydrochloride (PubChem CID 119541949) has the molecular formula C18H26ClN5OS and a molecular weight of 395.96 g/mol. Its IUPAC name is [3-(methylaminomethyl)pyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(methylaminomethyl)pyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;hydrochloride
PubChem CID119541949
Molecular FormulaC18H26ClN5OS
Molecular Weight395.96 g/mol
Exact Mass395.15
IUPAC Name[3-(methylaminomethyl)pyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;hydrochloride
SMILESCNCC1CCN(C(=O)C2CCCN(c3ncnc4sccc34)C2)C1.Cl
InChIInChI=1S/C18H25N5OS.ClH/c1-19-9-13-4-7-23(10-13)18(24)14-3-2-6-22(11-14)16-15-5-8-25-17(15)21-12-20-16;/h5,8,12-14,19H,2-4,6-7,9-11H2,1H3;1H
InChIKeyZMNQWRRFNFZRMG-UHFFFAOYSA-N
XLogP2.40
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.96
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-aminobutyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxamide;hydrochloride
CID 119499104
(2R)-3-methyl-2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid
CID 119369272
N-(1-aminohexan-2-yl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxamide;hydrochloride
CID 119668283
4-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]butanoic acid
CID 119352886
N-(1-amino-2-cyclopropylpropan-2-yl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxamide
CID 119575525
N-(4-aminophenyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxamide
CID 167778225
N-(6-amino-3-pyridinyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxamide;hydrochloride
CID 119516362
(3S)-N-[(5R)-5-methyl-4,5-dihydro-1,2-oxazol-3-yl]-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxamide
CID 124882523
2-methyl-N-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methyl]propan-2-amine
CID 62588139
2-methyl-N-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methyl]propan-1-amine
CID 62587427
2-[2-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carbonyl)amino]phenyl]acetic acid
CID 119353221
N-(3-methylpiperidin-4-yl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxamide;hydrochloride
CID 120555723

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)pyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;hydrochloride?
The IUPAC name of [3-(methylaminomethyl)pyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;hydrochloride (CID 119541949) is [3-(methylaminomethyl)pyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;hydrochloride.
What is the SMILES notation for [3-(methylaminomethyl)pyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;hydrochloride?
The canonical SMILES for [3-(methylaminomethyl)pyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;hydrochloride is CNCC1CCN(C(=O)C2CCCN(c3ncnc4sccc34)C2)C1.Cl.
What is the InChIKey of [3-(methylaminomethyl)pyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;hydrochloride?
The InChIKey is ZMNQWRRFNFZRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS.ClH/c1-19-9-13-4-7-23(10-13)18(24)14-3-2-6-22(11-14)16-15-5-8-25-17(15)21-12-20-16;/h5,8,12-14,19H,2-4,6-7,9-11H2,1H3;1H.
What are the key properties of [3-(methylaminomethyl)pyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;hydrochloride?
[3-(methylaminomethyl)pyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;hydrochloride has a molecular weight of 395.96 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)pyrrolidin-1-yl]-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;hydrochloride is sourced from PubChem (CID 119541949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).