azepan-1-yl-[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone

C22H28N4OS — CID 26279444

IUPACazepan-1-yl-[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCc1c(C(=O)N2CCCCCC2)sc2ncnc(NC[C@H]3C[C@@H]4C=C[C@H]3C4)c12
InChIInChI=1S/C22H28N4OS/c1-14-18-20(23-12-17-11-15-6-7-16(17)10-15)24-13-25-21(18)28-19(14)22(27)26-8-4-2-3-5-9-26/h6-7,13,15-17H,2-5,8-12H2,1H3,(H,23,24,25)/t15-,16+,17-/m1/s1
InChIKeyBZMCBHAWAXAPQF-IXDOHACOSA-N
MW396.56 g/mol
LogP4.64
Rot. Bonds4

About azepan-1-yl-[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone

azepan-1-yl-[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone (PubChem CID 26279444) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is azepan-1-yl-[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
PubChem CID26279444
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Nameazepan-1-yl-[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCc1c(C(=O)N2CCCCCC2)sc2ncnc(NC[C@H]3C[C@@H]4C=C[C@H]3C4)c12
InChIInChI=1S/C22H28N4OS/c1-14-18-20(23-12-17-11-15-6-7-16(17)10-15)24-13-25-21(18)28-19(14)22(27)26-8-4-2-3-5-9-26/h6-7,13,15-17H,2-5,8-12H2,1H3,(H,23,24,25)/t15-,16+,17-/m1/s1
InChIKeyBZMCBHAWAXAPQF-IXDOHACOSA-N
XLogP4.64
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze azepan-1-yl-[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone with MolForge

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Related Compounds

azocan-1-yl-[4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
CID 26398498
[5-methyl-4-(2-morpholin-4-ylethylamino)thieno[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 28953252
[4-(3-methoxypropylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 42397338
4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26358645
4-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 74501630
[5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 45251545
N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 133114218
[4-(ethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 42346611
[4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-[[(2S)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidin-6-yl]methanone
CID 25292209
(5-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-pyrrolidin-1-ylmethanone
CID 31043286
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-piperidin-1-ylethanone
CID 39081648
1-(azepan-1-yl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
CID 39081542

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of azepan-1-yl-[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone (CID 26279444) is azepan-1-yl-[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for azepan-1-yl-[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for azepan-1-yl-[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone is Cc1c(C(=O)N2CCCCCC2)sc2ncnc(NC[C@H]3C[C@@H]4C=C[C@H]3C4)c12.
What is the InChIKey of azepan-1-yl-[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?
The InChIKey is BZMCBHAWAXAPQF-IXDOHACOSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-14-18-20(23-12-17-11-15-6-7-16(17)10-15)24-13-25-21(18)28-19(14)22(27)26-8-4-2-3-5-9-26/h6-7,13,15-17H,2-5,8-12H2,1H3,(H,23,24,25)/t15-,16+,17-/m1/s1.
What are the key properties of azepan-1-yl-[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?
azepan-1-yl-[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone has a molecular weight of 396.56 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 26279444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).